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ENAMINE-ZINC02634019

 MMsINC code: MMs01264265
Type: Neutral
Formula: C25H20ClN3O4S2
SMILES:   Clc1ccc(N(S(=O)(=O)c2cc(ccc2)C(=O)Nc2sccc2C(=O)N)Cc2ccccc2)c
c1
InChI:   InChI=1/C25H20ClN3O4S2/c26-19-9-11-20(12-10-19)29(16-17-5-2-1-3-6-17)35(32,33)21-8-4-7-18(15-21)24(31)28-25-22(23(27)30)13-14-34-25/h1-15H,16H2,(H2,27,30)(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 526.037 g/mol  logS: -7.81161  SlogP: 5.4146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104466  Sterimol/B1: 2.097  Sterimol/B2: 2.67375  Sterimol/B3: 7.146
  Sterimol/B4: 7.83941  Sterimol/L: 19.0239 
 
 Surface and Volume Properties
  Accessible surface: 709.807  Positive charged surface: 307.889  Negative charged surface: 401.918  Volume: 447.375
  Hydrophobic surface: 532.874  Hydrophilic surface: 176.933
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.