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ENAMINE-ZINC03263241

 MMsINC code: MMs01337983
Type: Neutral
Formula: C17H14N2O3S2
SMILES:   S1\C(=C\c2sccc2)\C(=O)N(CCNC(=O)c2ccccc2)C1=O
InChI:   InChI=1/C17H14N2O3S2/c20-15(12-5-2-1-3-6-12)18-8-9-19-16(21)14(24-17(19)22)11-13-7-4-10-23-13/h1-7,10-11H,8-9H2,(H,18,20)/b14-11-

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Potential Energy
Epot(MMFF94)=61.3976 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.442 g/mol  logS: -4.73181  SlogP: 3.2144  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376872  Sterimol/B1: 3.04028  Sterimol/B2: 3.34059  Sterimol/B3: 3.88147
  Sterimol/B4: 4.49794  Sterimol/L: 20.3303 
 
 Surface and Volume Properties
  Accessible surface: 599.379  Positive charged surface: 281.317  Negative charged surface: 318.062  Volume: 312.25
  Hydrophobic surface: 450.205  Hydrophilic surface: 149.174
 
 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


MMs01337984
ENAMINE-ZINC03263241