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PUBCHEM-ZINC06191737

 MMsINC code: MMs03591778
Type: Neutral
Formula: C20H17NOS2
SMILES:   S1C(=O)/C(/N=C1SCc1ccccc1)=C\C(=C/c1ccccc1)\C
InChI:   InChI=1/C20H17NOS2/c1-15(12-16-8-4-2-5-9-16)13-18-19(22)24-20(21-18)23-14-17-10-6-3-7-11-17/h2-13H,14H2,1H3/b15-12+,18-13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.3299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.494 g/mol  logS: -7.30962  SlogP: 5.803  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0318175  Sterimol/B1: 2.09845  Sterimol/B2: 2.20945  Sterimol/B3: 5.86054
  Sterimol/B4: 6.08499  Sterimol/L: 20.5812 
 
 Surface and Volume Properties
  Accessible surface: 617.348  Positive charged surface: 314.808  Negative charged surface: 302.54  Volume: 336.875
  Hydrophobic surface: 493.593  Hydrophilic surface: 123.755
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.