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ENAMINE-ZINC05013310

 MMsINC code: MMs01574133
Type: Neutral
Formula: C15H12N2O3S
SMILES:   s1cccc1CNC(=O)COC(=O)c1cc(ccc1)C#N
InChI:   InChI=1/C15H12N2O3S/c16-8-11-3-1-4-12(7-11)15(19)20-10-14(18)17-9-13-5-2-6-21-13/h1-7H,9-10H2,(H,17,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 300.338 g/mol  logS: -3.86468  SlogP: 2.35938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0186985  Sterimol/B1: 2.55704  Sterimol/B2: 3.3511  Sterimol/B3: 3.85588
  Sterimol/B4: 5.68776  Sterimol/L: 19.5037 
 
 Surface and Volume Properties
  Accessible surface: 555.739  Positive charged surface: 280.591  Negative charged surface: 275.148  Volume: 273.875
  Hydrophobic surface: 384.146  Hydrophilic surface: 171.593
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.