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ASINEX-ZINC00870348

 MMsINC code: MMs00201468
Type: Neutral
Formula: C17H16N2O3S2
SMILES:   s1c2c(CCCC2)c(C(O)=O)c1NC(=S)NC(=O)c1ccccc1
InChI:   InChI=1/C17H16N2O3S2/c20-14(10-6-2-1-3-7-10)18-17(23)19-15-13(16(21)22)11-8-4-5-9-12(11)24-15/h1-3,6-7H,4-5,8-9H2,(H,21,22)(H2,18,19,20,23)

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Potential Energy
Epot(MMFF94)=159.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.458 g/mol  logS: -5.84158  SlogP: 3.45184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0130017  Sterimol/B1: 2.96316  Sterimol/B2: 2.99393  Sterimol/B3: 4.69399
  Sterimol/B4: 5.13224  Sterimol/L: 18.3834 
 
 Surface and Volume Properties
  Accessible surface: 578.869  Positive charged surface: 329.881  Negative charged surface: 248.988  Volume: 312.875
  Hydrophobic surface: 397.711  Hydrophilic surface: 181.158
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00201469
ASINEX-ZINC00870348