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CHEMBRIDGE-ZINC00116798

 MMsINC code: MMs00589107
Type: Neutral
Formula: C14H19N3S
SMILES:   s1c2CCCCc2c2c1ncnc2NC(CC)C
InChI:   InChI=1/C14H19N3S/c1-3-9(2)17-13-12-10-6-4-5-7-11(10)18-14(12)16-8-15-13/h8-9H,3-7H2,1-2H3,(H,15,16,17)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.208 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.393 g/mol  logS: -4.60539  SlogP: 3.78044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.136348  Sterimol/B1: 2.04912  Sterimol/B2: 2.5575  Sterimol/B3: 5.47929
  Sterimol/B4: 7.58657  Sterimol/L: 12.1379 
 
 Surface and Volume Properties
  Accessible surface: 484.494  Positive charged surface: 339.367  Negative charged surface: 138.876  Volume: 258.75
  Hydrophobic surface: 375.4  Hydrophilic surface: 109.094
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.