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PUBCHEM-ZINC02128738

 MMsINC code: MMs02874353
Type: Neutral
Formula: C15H20ClN3S
SMILES:   Clc1ccc(cc1)-c1nnc(SCCC)n1CC(C)C
InChI:   InChI=1/C15H20ClN3S/c1-4-9-20-15-18-17-14(19(15)10-11(2)3)12-5-7-13(16)8-6-12/h5-8,11H,4,9-10H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 309.865 g/mol  logS: -6.18021  SlogP: 5.023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0370975  Sterimol/B1: 3.15695  Sterimol/B2: 3.15703  Sterimol/B3: 3.98115
  Sterimol/B4: 6.6572  Sterimol/L: 17.734 
 
 Surface and Volume Properties
  Accessible surface: 552.092  Positive charged surface: 310.476  Negative charged surface: 241.616  Volume: 297.5
  Hydrophobic surface: 435.4  Hydrophilic surface: 116.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.