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ASINEX-ZINC00795321

 MMsINC code: MMs00167114
Type: Neutral
Formula: C17H16N2O3S2
SMILES:   s1c2cc(S(=O)(=O)C)ccc2nc1NC(=O)Cc1ccc(cc1)C
InChI:   InChI=1/C17H16N2O3S2/c1-11-3-5-12(6-4-11)9-16(20)19-17-18-14-8-7-13(24(2,21)22)10-15(14)23-17/h3-8,10H,9H2,1-2H3,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.077 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.458 g/mol  logS: -5.3178  SlogP: 3.18939  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399655  Sterimol/B1: 2.1778  Sterimol/B2: 3.56166  Sterimol/B3: 3.71922
  Sterimol/B4: 6.91329  Sterimol/L: 19.2952 
 
 Surface and Volume Properties
  Accessible surface: 606.679  Positive charged surface: 318.853  Negative charged surface: 287.826  Volume: 317
  Hydrophobic surface: 475.548  Hydrophilic surface: 131.131
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.