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ASINEX-ZINC01363969

 MMsINC code: MMs00247819
Type: Neutral
Formula: C18H27ClN2O4S
SMILES:   Clc1cc(S(=O)(=O)N2CC(CCC2)C(=O)NCCC(C)C)ccc1OC
InChI:   InChI=1/C18H27ClN2O4S/c1-13(2)8-9-20-18(22)14-5-4-10-21(12-14)26(23,24)15-6-7-17(25-3)16(19)11-15/h6-7,11,13-14H,4-5,8-10,12H2,1-3H3,(H,20,22)/t14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=41.5142 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.943 g/mol  logS: -4.12396  SlogP: 2.9116  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819954  Sterimol/B1: 3.71889  Sterimol/B2: 4.71594  Sterimol/B3: 5.23892
  Sterimol/B4: 7.64346  Sterimol/L: 17.256 
 
 Surface and Volume Properties
  Accessible surface: 662.013  Positive charged surface: 428.645  Negative charged surface: 233.368  Volume: 367.5
  Hydrophobic surface: 521.492  Hydrophilic surface: 140.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.