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IFLAB-ZINC04517443

 MMsINC code: MMs02057059
Type: Neutral
Formula: C14H14N2O2S2
SMILES:   s1ccc(C(=O)NC)c1NC(=O)c1ccccc1SC
InChI:   InChI=1/C14H14N2O2S2/c1-15-12(17)10-7-8-20-14(10)16-13(18)9-5-3-4-6-11(9)19-2/h3-8H,1-2H3,(H,15,17)(H,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.1612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.41 g/mol  logS: -4.48741  SlogP: 3.0819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00620382  Sterimol/B1: 2.37295  Sterimol/B2: 2.37805  Sterimol/B3: 3.28758
  Sterimol/B4: 7.68995  Sterimol/L: 15.2859 
 
 Surface and Volume Properties
  Accessible surface: 520.143  Positive charged surface: 292.537  Negative charged surface: 227.606  Volume: 277
  Hydrophobic surface: 428.042  Hydrophilic surface: 92.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.