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COMGENEX-ZINC06735117

 MMsINC code: MMs01197534
Type: Neutral
Formula: C20H19N3O2S2
SMILES:   s1c(nnc1SCc1cc(OC)ccc1)NC(=O)C1CC1c1ccccc1
InChI:   InChI=1/C20H19N3O2S2/c1-25-15-9-5-6-13(10-15)12-26-20-23-22-19(27-20)21-18(24)17-11-16(17)14-7-3-2-4-8-14/h2-10,16-17H,11-12H2,1H3,(H,21,22,24)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.523 g/mol  logS: -6.77762  SlogP: 4.8476  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0185438  Sterimol/B1: 2.89069  Sterimol/B2: 3.68464  Sterimol/B3: 3.77743
  Sterimol/B4: 5.73965  Sterimol/L: 23.2259 
 
 Surface and Volume Properties
  Accessible surface: 693.917  Positive charged surface: 383.366  Negative charged surface: 310.551  Volume: 365.125
  Hydrophobic surface: 529.021  Hydrophilic surface: 164.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.