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ENAMINE-ZINC03238948

 MMsINC code: MMs01323607
Type: Neutral
Formula: C16H11N3O4S
SMILES:   S1(=O)(=O)N(CC(=O)Nc2cc(ccc2)C#N)C(=O)c2c1cccc2
InChI:   InChI=1/C16H11N3O4S/c17-9-11-4-3-5-12(8-11)18-15(20)10-19-16(21)13-6-1-2-7-14(13)24(19,22)23/h1-8H,10H2,(H,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.7599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.347 g/mol  logS: -4.17383  SlogP: 1.34148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0656505  Sterimol/B1: 3.61409  Sterimol/B2: 4.07971  Sterimol/B3: 4.60965
  Sterimol/B4: 6.23502  Sterimol/L: 16.064 
 
 Surface and Volume Properties
  Accessible surface: 552.826  Positive charged surface: 267.475  Negative charged surface: 285.35  Volume: 286
  Hydrophobic surface: 333.611  Hydrophilic surface: 219.215
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.