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ENAMINE-ZINC03570690

 MMsINC code: MMs01513652
Type: Neutral
Formula: C16H15N3O2S
SMILES:   s1ccnc1NC(=O)\C(=C\c1ccc(OCCC)cc1)\C#N
InChI:   InChI=1/C16H15N3O2S/c1-2-8-21-14-5-3-12(4-6-14)10-13(11-17)15(20)19-16-18-7-9-22-16/h3-7,9-10H,2,8H2,1H3,(H,18,19,20)/b13-10+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.3204 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.381 g/mol  logS: -4.29838  SlogP: 3.47758  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0110875  Sterimol/B1: 2.19783  Sterimol/B2: 2.52154  Sterimol/B3: 3.30961
  Sterimol/B4: 6.46295  Sterimol/L: 20.0363 
 
 Surface and Volume Properties
  Accessible surface: 571.722  Positive charged surface: 336.588  Negative charged surface: 235.135  Volume: 294.125
  Hydrophobic surface: 418.647  Hydrophilic surface: 153.075
 
 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.