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OTAVA-ZINC01771858

 MMsINC code: MMs02561673
Type: Neutral
Formula: C17H12N4O3S3
SMILES:   s1c2c(nc1C(=O)Nc1ccc(S(=O)(=O)Nc3sccn3)cc1)cccc2
InChI:   InChI=1/C17H12N4O3S3/c22-15(16-20-13-3-1-2-4-14(13)26-16)19-11-5-7-12(8-6-11)27(23,24)21-17-18-9-10-25-17/h1-10H,(H,18,21)(H,19,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.5518 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.506 g/mol  logS: -5.00501  SlogP: 3.8059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0246232  Sterimol/B1: 3.04664  Sterimol/B2: 3.98413  Sterimol/B3: 4.82215
  Sterimol/B4: 5.42206  Sterimol/L: 19.0152 
 
 Surface and Volume Properties
  Accessible surface: 626.819  Positive charged surface: 306.435  Negative charged surface: 320.384  Volume: 335.25
  Hydrophobic surface: 436.382  Hydrophilic surface: 190.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.