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CHEMBRIDGE-ZINC00286267

 MMsINC code: MMs00601449
Type: Neutral
Formula: C17H19N3O2S
SMILES:   s1ccnc1NC(=O)c1cc(NC(=O)C2CCCCC2)ccc1
InChI:   InChI=1/C17H19N3O2S/c21-15(12-5-2-1-3-6-12)19-14-8-4-7-13(11-14)16(22)20-17-18-9-10-23-17/h4,7-12H,1-3,5-6H2,(H,19,21)(H,18,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.5086 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 329.424 g/mol  logS: -4.88285  SlogP: 3.9142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0368575  Sterimol/B1: 2.50226  Sterimol/B2: 3.5154  Sterimol/B3: 3.91142
  Sterimol/B4: 8.8503  Sterimol/L: 18.0467 
 
 Surface and Volume Properties
  Accessible surface: 576.05  Positive charged surface: 372.48  Negative charged surface: 203.57  Volume: 308.25
  Hydrophobic surface: 473.56  Hydrophilic surface: 102.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.