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OTAVA-ZINC01277227

 MMsINC code: MMs02559928
Type: Neutral
Formula: C12H11NO3S3
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(C(C(OC)=O)C)C1=S
InChI:   InChI=1/C12H11NO3S3/c1-7(11(15)16-2)13-10(14)9(19-12(13)17)6-8-4-3-5-18-8/h3-7H,1-2H3/b9-6-/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.4006 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.422 g/mol  logS: -4.78  SlogP: 2.5108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809955  Sterimol/B1: 2.29458  Sterimol/B2: 2.90553  Sterimol/B3: 5.0755
  Sterimol/B4: 5.20293  Sterimol/L: 16.2624 
 
 Surface and Volume Properties
  Accessible surface: 496.022  Positive charged surface: 245.09  Negative charged surface: 250.932  Volume: 261
  Hydrophobic surface: 338.576  Hydrophilic surface: 157.446
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.