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ENAMINE-ZINC03309431

 MMsINC code: MMs01362990
Type: Neutral
Formula: C20H21ClN2O7S
SMILES:   Clc1ccc(S(=O)(=O)N(CC(OC(C(=O)NCc2cc3OCOc3cc2)C)=O)C)cc1
InChI:   InChI=1/C20H21ClN2O7S/c1-13(20(25)22-10-14-3-8-17-18(9-14)29-12-28-17)30-19(24)11-23(2)31(26,27)16-6-4-15(21)5-7-16/h3-9,13H,10-12H2,1-2H3,(H,22,25)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.1613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.914 g/mol  logS: -4.66368  SlogP: 2.2037  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0633378  Sterimol/B1: 2.19104  Sterimol/B2: 2.52812  Sterimol/B3: 5.56884
  Sterimol/B4: 9.25629  Sterimol/L: 19.4753 
 
 Surface and Volume Properties
  Accessible surface: 722.7  Positive charged surface: 417.97  Negative charged surface: 304.73  Volume: 398.375
  Hydrophobic surface: 520.232  Hydrophilic surface: 202.468
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.