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ENAMINE-ZINC06788751

 MMsINC code: MMs01698359
Type: Neutral
Formula: C17H15N5O2S
SMILES:   S(CC(=O)Nc1ccccc1C(=O)N)c1nncn1-c1ccccc1
InChI:   InChI=1/C17H15N5O2S/c18-16(24)13-8-4-5-9-14(13)20-15(23)10-25-17-21-19-11-22(17)12-6-2-1-3-7-12/h1-9,11H,10H2,(H2,18,24)(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.406 g/mol  logS: -5.57294  SlogP: 2.097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0309379  Sterimol/B1: 3.00004  Sterimol/B2: 3.14411  Sterimol/B3: 3.61594
  Sterimol/B4: 7.28831  Sterimol/L: 17.2532 
 
 Surface and Volume Properties
  Accessible surface: 602.803  Positive charged surface: 336.698  Negative charged surface: 266.106  Volume: 315.125
  Hydrophobic surface: 403.02  Hydrophilic surface: 199.783
 
 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.