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ENAMINE-ZINC03346892

 MMsINC code: MMs01386936
Type: Neutral
Formula: C16H13N3OS
SMILES:   s1cc(nc1NC(=O)c1ccccc1C)-c1cccnc1
InChI:   InChI=1/C16H13N3OS/c1-11-5-2-3-7-13(11)15(20)19-16-18-14(10-21-16)12-6-4-8-17-9-12/h2-10H,1H3,(H,18,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.366 g/mol  logS: -4.4372  SlogP: 3.76582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00283513  Sterimol/B1: 2.08214  Sterimol/B2: 2.39203  Sterimol/B3: 2.49359
  Sterimol/B4: 6.8399  Sterimol/L: 17.2232 
 
 Surface and Volume Properties
  Accessible surface: 521.641  Positive charged surface: 303.631  Negative charged surface: 218.011  Volume: 274
  Hydrophobic surface: 455.954  Hydrophilic surface: 65.687
 
 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.