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ASINEX-ZINC04861059

 MMsINC code: MMs00387761
Type: Neutral
Formula: C17H25ClN2O4S
SMILES:   Clc1cc(S(=O)(=O)N2CC(CCC2)C(=O)NC(CC)C)ccc1OC
InChI:   InChI=1/C17H25ClN2O4S/c1-4-12(2)19-17(21)13-6-5-9-20(11-13)25(22,23)14-7-8-16(24-3)15(18)10-14/h7-8,10,12-13H,4-6,9,11H2,1-3H3,(H,19,21)/t12-,13+/m1/s1

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Potential Energy
Epot(MMFF94)=38.3418 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.916 g/mol  logS: -3.42073  SlogP: 2.664  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0682893  Sterimol/B1: 2.23144  Sterimol/B2: 4.44341  Sterimol/B3: 5.32414
  Sterimol/B4: 6.24929  Sterimol/L: 17.6322 
 
 Surface and Volume Properties
  Accessible surface: 639.574  Positive charged surface: 402.603  Negative charged surface: 236.971  Volume: 350.125
  Hydrophobic surface: 508.704  Hydrophilic surface: 130.87
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.