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CHEMDIV-ZINC06720965

 MMsINC code: MMs01000488
Type: Neutral
Formula: C12H10N2O4S2
SMILES:   S1C(NC(=O)C(C#N)=C1SCC(OC)=O)c1occc1
InChI:   InChI=1/C12H10N2O4S2/c1-17-9(15)6-19-12-7(5-13)10(16)14-11(20-12)8-3-2-4-18-8/h2-4,11H,6H2,1H3,(H,14,16)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=32.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.354 g/mol  logS: -4.71837  SlogP: 1.87808  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.135808  Sterimol/B1: 3.83406  Sterimol/B2: 4.37089  Sterimol/B3: 4.82652
  Sterimol/B4: 6.11885  Sterimol/L: 13.1626 
 
 Surface and Volume Properties
  Accessible surface: 503.57  Positive charged surface: 272.942  Negative charged surface: 230.628  Volume: 256.75
  Hydrophobic surface: 269.421  Hydrophilic surface: 234.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.