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ENAMINE-ZINC03530864

 MMsINC code: MMs01493657
Type: Neutral
Formula: C17H17N5OS
SMILES:   S(C(C(=O)Nc1ccc(cc1)C)c1ccccc1)c1nc([nH]n1)N
InChI:   InChI=1/C17H17N5OS/c1-11-7-9-13(10-8-11)19-15(23)14(12-5-3-2-4-6-12)24-17-20-16(18)21-22-17/h2-10,14H,1H3,(H,19,23)(H3,18,20,21,22)/t14-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.8238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.423 g/mol  logS: -6.16739  SlogP: 3.26292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0584237  Sterimol/B1: 3.595  Sterimol/B2: 3.66474  Sterimol/B3: 3.97
  Sterimol/B4: 6.68765  Sterimol/L: 17.88 
 
 Surface and Volume Properties
  Accessible surface: 596.846  Positive charged surface: 361.937  Negative charged surface: 234.909  Volume: 315.875
  Hydrophobic surface: 386.673  Hydrophilic surface: 210.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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.