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ENAMINE-ZINC03455554

 MMsINC code: MMs01453718
Type: Neutral
Formula: C18H22ClN5OS
SMILES:   Clc1cc(ccc1)-c1nnc(SCC(=O)NCCC=2CCCCC=2)n1N
InChI:   InChI=1/C18H22ClN5OS/c19-15-8-4-7-14(11-15)17-22-23-18(24(17)20)26-12-16(25)21-10-9-13-5-2-1-3-6-13/h4-5,7-8,11H,1-3,6,9-10,12,20H2,(H,21,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.6258 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.927 g/mol  logS: -7.14632  SlogP: 3.4111  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0184266  Sterimol/B1: 2.46944  Sterimol/B2: 3.42426  Sterimol/B3: 3.46245
  Sterimol/B4: 5.96095  Sterimol/L: 22.9762 
 
 Surface and Volume Properties
  Accessible surface: 681.629  Positive charged surface: 409.66  Negative charged surface: 271.97  Volume: 362.875
  Hydrophobic surface: 497.6  Hydrophilic surface: 184.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.