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ASINEX-ZINC00111782

 MMsINC code: MMs00076714
Type: Neutral
Formula: C16H15N3O2S
SMILES:   S(CC(=O)c1ccc(cc1C)C)c1[nH]nc(n1)-c1occc1
InChI:   InChI=1/C16H15N3O2S/c1-10-5-6-12(11(2)8-10)13(20)9-22-16-17-15(18-19-16)14-4-3-7-21-14/h3-8H,9H2,1-2H3,(H,17,18,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.0884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.381 g/mol  logS: -6.90672  SlogP: 3.65654  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00728017  Sterimol/B1: 2.41099  Sterimol/B2: 2.51421  Sterimol/B3: 2.574
  Sterimol/B4: 7.80851  Sterimol/L: 16.8301 
 
 Surface and Volume Properties
  Accessible surface: 565.065  Positive charged surface: 312.937  Negative charged surface: 252.128  Volume: 292.125
  Hydrophobic surface: 413.805  Hydrophilic surface: 151.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.