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PUBCHEM-ZINC00991127

 MMsINC code: MMs02751305
Type: Neutral
Formula: C17H18ClN3O3S
SMILES:   Clc1ccc(nc1)NC(=O)c1cc(S(=O)(=O)N2CCCC2)c(cc1)C
InChI:   InChI=1/C17H18ClN3O3S/c1-12-4-5-13(17(22)20-16-7-6-14(18)11-19-16)10-15(12)25(23,24)21-8-2-3-9-21/h4-7,10-11H,2-3,8-9H2,1H3,(H,19,20,22)

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Potential Energy
Epot(MMFF94)=76.8019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.868 g/mol  logS: -3.76869  SlogP: 3.08022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546782  Sterimol/B1: 2.55645  Sterimol/B2: 3.94219  Sterimol/B3: 4.40961
  Sterimol/B4: 6.57238  Sterimol/L: 18.672 
 
 Surface and Volume Properties
  Accessible surface: 592.767  Positive charged surface: 328.413  Negative charged surface: 264.354  Volume: 330.125
  Hydrophobic surface: 480.683  Hydrophilic surface: 112.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.