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CHEMBRIDGE-ZINC02853137

 MMsINC code: MMs00727201
Type: Neutral
Formula: C15H23N5S
SMILES:   S=C(NC1CCCCC1)N1CCN(CC1)c1ncccn1
InChI:   InChI=1/C15H23N5S/c21-15(18-13-5-2-1-3-6-13)20-11-9-19(10-12-20)14-16-7-4-8-17-14/h4,7-8,13H,1-3,5-6,9-12H2,(H,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.7026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.45 g/mol  logS: -3.79825  SlogP: 1.8058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0886943  Sterimol/B1: 3.02755  Sterimol/B2: 3.28181  Sterimol/B3: 5.17172
  Sterimol/B4: 5.6926  Sterimol/L: 17.01 
 
 Surface and Volume Properties
  Accessible surface: 554.183  Positive charged surface: 438.074  Negative charged surface: 116.109  Volume: 301.75
  Hydrophobic surface: 465.13  Hydrophilic surface: 89.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.