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ASINEX-ZINC01364285

 MMsINC code: MMs00247959
Type: Neutral
Formula: C18H18ClN3O3S2
SMILES:   Clc1cc(S(=O)(=O)N2CC(CCC2)c2onc(n2)-c2sccc2)ccc1C
InChI:   InChI=1/C18H18ClN3O3S2/c1-12-6-7-14(10-15(12)19)27(23,24)22-8-2-4-13(11-22)18-20-17(21-25-18)16-5-3-9-26-16/h3,5-7,9-10,13H,2,4,8,11H2,1H3/t13-/m1/s1

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Potential Energy
Epot(MMFF94)=62.2295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.945 g/mol  logS: -5.87091  SlogP: 4.32822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0875282  Sterimol/B1: 2.16388  Sterimol/B2: 3.1294  Sterimol/B3: 5.55793
  Sterimol/B4: 9.21555  Sterimol/L: 17.7519 
 
 Surface and Volume Properties
  Accessible surface: 640.981  Positive charged surface: 301.634  Negative charged surface: 339.347  Volume: 357.25
  Hydrophobic surface: 536.123  Hydrophilic surface: 104.858
 
 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.