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OTAVA-ZINC05032631

 MMsINC code: MMs02588268
Type: Neutral
Formula: C11H7NO3S2
SMILES:   S1\C(=C\c2cc3OCOc3cc2)\C(=S)NC1=O
InChI:   InChI=1/C11H7NO3S2/c13-11-12-10(16)9(17-11)4-6-1-2-7-8(3-6)15-5-14-7/h1-4H,5H2,(H,12,13,16)/b9-4+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.5546 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.313 g/mol  logS: -4.29904  SlogP: 2.54  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526621  Sterimol/B1: 2.097  Sterimol/B2: 3.17598  Sterimol/B3: 4.27928
  Sterimol/B4: 4.54487  Sterimol/L: 14.4994 
 
 Surface and Volume Properties
  Accessible surface: 417.032  Positive charged surface: 208.516  Negative charged surface: 208.515  Volume: 212.5
  Hydrophobic surface: 183.693  Hydrophilic surface: 233.339
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.