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ENAMINE-ZINC00098117

 MMsINC code: MMs01223994
Type: Neutral
Formula: C17H15N5OS
SMILES:   s1cccc1C1n2ncnc2NC(=C1)c1cc(NC(=O)C)ccc1
InChI:   InChI=1/C17H15N5OS/c1-11(23)20-13-5-2-4-12(8-13)14-9-15(16-6-3-7-24-16)22-17(21-14)18-10-19-22/h2-10,15H,1H3,(H,20,23)(H,18,19,21)/t15-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.6501 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 337.407 g/mol  logS: -4.54772  SlogP: 3.4495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642678  Sterimol/B1: 3.9781  Sterimol/B2: 4.01741  Sterimol/B3: 5.33391
  Sterimol/B4: 5.70796  Sterimol/L: 17.0223 
 
 Surface and Volume Properties
  Accessible surface: 571.364  Positive charged surface: 326.586  Negative charged surface: 244.778  Volume: 309
  Hydrophobic surface: 415.038  Hydrophilic surface: 156.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.