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ASINEX-ZINC04520788

 MMsINC code: MMs00348456
Type: Neutral
Formula: C18H16ClN3O3S
SMILES:   Clc1ccc(S(=O)(=O)N2CCCC2c2onc(n2)-c2ccccc2)cc1
InChI:   InChI=1/C18H16ClN3O3S/c19-14-8-10-15(11-9-14)26(23,24)22-12-4-7-16(22)18-20-17(21-25-18)13-5-2-1-3-6-13/h1-3,5-6,8-11,16H,4,7,12H2/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=69.0926 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.863 g/mol  logS: -6.15186  SlogP: 4.0113  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0869045  Sterimol/B1: 3.97257  Sterimol/B2: 4.47122  Sterimol/B3: 4.48882
  Sterimol/B4: 6.9096  Sterimol/L: 17.3202 
 
 Surface and Volume Properties
  Accessible surface: 615.488  Positive charged surface: 296.223  Negative charged surface: 319.265  Volume: 335.375
  Hydrophobic surface: 531.571  Hydrophilic surface: 83.917
 
 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.