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ENAMINE-ZINC03288088

 MMsINC code: MMs01351642
Type: Neutral
Formula: C25H24Cl2N2O7S
SMILES:   Clc1cc(N(S(=O)(=O)c2cc(ccc2)C(OC(C(=O)Nc2cc(Cl)ccc2)C)=O)C)c
(OC)cc1OC
InChI:   InChI=1/C25H24Cl2N2O7S/c1-15(24(30)28-18-9-6-8-17(26)12-18)36-25(31)16-7-5-10-19(11-16)37(32,33)29(2)21-13-20(27)22(34-3)14-23(21)35-4/h5-15H,1-4H3,(H,28,30)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 567.446 g/mol  logS: -7.39701  SlogP: 5.0197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0594343  Sterimol/B1: 3.00246  Sterimol/B2: 3.4982  Sterimol/B3: 6.21497
  Sterimol/B4: 8.46966  Sterimol/L: 22.727 
 
 Surface and Volume Properties
  Accessible surface: 827.434  Positive charged surface: 455.525  Negative charged surface: 371.909  Volume: 480.5
  Hydrophobic surface: 679.255  Hydrophilic surface: 148.179
 
 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: 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.