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ENAMINE-ZINC03401758

 MMsINC code: MMs01420404
Type: Neutral
Formula: C16H15N3O3S2
SMILES:   s1c2cc(ccc2nc1)C(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1
InChI:   InChI=1/C16H15N3O3S2/c1-19(2)24(21,22)13-6-4-12(5-7-13)18-16(20)11-3-8-14-15(9-11)23-10-17-14/h3-10H,1-2H3,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.5647 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.446 g/mol  logS: -3.95354  SlogP: 2.7989  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0365258  Sterimol/B1: 2.55068  Sterimol/B2: 3.5803  Sterimol/B3: 4.21794
  Sterimol/B4: 6.01797  Sterimol/L: 18.8442 
 
 Surface and Volume Properties
  Accessible surface: 578.689  Positive charged surface: 340.266  Negative charged surface: 238.422  Volume: 311
  Hydrophobic surface: 429.099  Hydrophilic surface: 149.59
 
 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.