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PUBCHEM-ZINC04918806

 MMsINC code: MMs03183487
Type: Neutral
Formula: C17H22ClN3O3S
SMILES:   Clc1cc(ccc1)-c1nc(on1)C1CCCN(S(=O)(=O)CCCC)C1
InChI:   InChI=1/C17H22ClN3O3S/c1-2-3-10-25(22,23)21-9-5-7-14(12-21)17-19-16(20-24-17)13-6-4-8-15(18)11-13/h4,6,8,11,14H,2-3,5,7,9-10,12H2,1H3/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=43.0083 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.9 g/mol  logS: -5.30823  SlogP: 3.6993  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0583548  Sterimol/B1: 2.82824  Sterimol/B2: 3.5526  Sterimol/B3: 4.36168
  Sterimol/B4: 8.68784  Sterimol/L: 17.9456 
 
 Surface and Volume Properties
  Accessible surface: 645.233  Positive charged surface: 361.711  Negative charged surface: 283.522  Volume: 342.875
  Hydrophobic surface: 520.559  Hydrophilic surface: 124.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.