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NCID-ZINC01633334

 MMsINC code: MMs02277614
Type: Neutral
Formula: C10H8N2O2S2
SMILES:   S1CC(=O)N2c3c(NC2=S)cc(OC)cc13
InChI:   InChI=1/C10H8N2O2S2/c1-14-5-2-6-9-7(3-5)16-4-8(13)12(9)10(15)11-6/h2-3H,4H2,1H3,(H,11,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 252.318 g/mol  logS: -4.34345  SlogP: 1.8443  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0234423  Sterimol/B1: 2.70168  Sterimol/B2: 2.80348  Sterimol/B3: 4.22797
  Sterimol/B4: 5.00125  Sterimol/L: 13.0878 
 
 Surface and Volume Properties
  Accessible surface: 413.464  Positive charged surface: 236.234  Negative charged surface: 177.23  Volume: 204.375
  Hydrophobic surface: 221.853  Hydrophilic surface: 191.611
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.