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CHEMBRIDGE-ZINC00144754

MMsINC code: MMs00591440

Type: Neutral
Formula: C15H21N3S
SMILES:   s1c2CC(CCc2c2c1ncnc2N(CC)CC)C
InChI:   InChI=1/C15H21N3S/c1-4-18(5-2)14-13-11-7-6-10(3)8-12(11)19-15(13)17-9-16-14/h9-10H,4-8H2,1-3H3/t10-/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=82.4539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.42 g/mol  logS: -5.04979  SlogP: 3.66224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.178234  Sterimol/B1: 1.969  Sterimol/B2: 2.41375  Sterimol/B3: 5.9515
  Sterimol/B4: 7.97818  Sterimol/L: 12.1899 
 
 Surface and Volume Properties
  Accessible surface: 493.297  Positive charged surface: 349.286  Negative charged surface: 142.499  Volume: 278.125
  Hydrophobic surface: 357.184  Hydrophilic surface: 136.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.