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CHEMBRIDGE-ZINC01148209

 MMsINC code: MMs00671834
Type: Neutral
Formula: C18H23ClN4OS
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)N2C(CCCC2C)C)n1C
InChI:   InChI=1/C18H23ClN4OS/c1-12-5-4-6-13(2)23(12)16(24)11-25-18-21-20-17(22(18)3)14-7-9-15(19)10-8-14/h7-10,12-13H,4-6,11H2,1-3H3/t12-,13+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=230.024 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.928 g/mol  logS: -6.39563  SlogP: 4.3763  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0355807  Sterimol/B1: 1.969  Sterimol/B2: 3.23962  Sterimol/B3: 3.63426
  Sterimol/B4: 6.74279  Sterimol/L: 19.3093 
 
 Surface and Volume Properties
  Accessible surface: 612.406  Positive charged surface: 367.08  Negative charged surface: 245.327  Volume: 347
  Hydrophobic surface: 495.217  Hydrophilic surface: 117.189
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.