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ENAMINE-ZINC02659881

 MMsINC code: MMs01281471
Type: Neutral
Formula: C29H24Cl2N2O6S
SMILES:   Clc1cc(NS(=O)(=O)c2cc(C(OC(C(=O)Nc3ccc(Oc4ccccc4)cc3)C)=O)c(
Cl)cc2)ccc1C
InChI:   InChI=1/C29H24Cl2N2O6S/c1-18-8-9-21(16-27(18)31)33-40(36,37)24-14-15-26(30)25(17-24)29(35)38-19(2)28(34)32-20-10-12-23(13-11-20)39-22-6-4-3-5-7-22/h3-17,19,33H,1-2H3,(H,32,34)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=139.072 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 599.491 g/mol  logS: -9.16385  SlogP: 7.07892  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0591913  Sterimol/B1: 3.0431  Sterimol/B2: 4.76629  Sterimol/B3: 6.01553
  Sterimol/B4: 6.58747  Sterimol/L: 24.3349 
 
 Surface and Volume Properties
  Accessible surface: 894.607  Positive charged surface: 433.086  Negative charged surface: 461.521  Volume: 514.125
  Hydrophobic surface: 738.651  Hydrophilic surface: 155.956
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.