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ENAMINE-ZINC03393990

 MMsINC code: MMs01415502
Type: Neutral
Formula: C20H18N2O5S2
SMILES:   s1cccc1CNC(=O)COC(=O)c1ccc(S(=O)(=O)Nc2ccccc2)cc1
InChI:   InChI=1/C20H18N2O5S2/c23-19(21-13-17-7-4-12-28-17)14-27-20(24)15-8-10-18(11-9-15)29(25,26)22-16-5-2-1-3-6-16/h1-12,22H,13-14H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.505 g/mol  logS: -5.17559  SlogP: 3.2885  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468365  Sterimol/B1: 2.51421  Sterimol/B2: 4.01872  Sterimol/B3: 4.16429
  Sterimol/B4: 8.04728  Sterimol/L: 20.7163 
 
 Surface and Volume Properties
  Accessible surface: 703.744  Positive charged surface: 361.756  Negative charged surface: 341.988  Volume: 373.75
  Hydrophobic surface: 526.32  Hydrophilic surface: 177.424
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.