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ASINEX-ZINC06680947

 MMsINC code: MMs00444642
Type: Neutral
Formula: C17H19ClN2O4S2
SMILES:   Clc1cc(NC(=O)c2scc(S(=O)(=O)N3CC(CCC3)C)c2)c(O)cc1
InChI:   InChI=1/C17H19ClN2O4S2/c1-11-3-2-6-20(9-11)26(23,24)13-8-16(25-10-13)17(22)19-14-7-12(18)4-5-15(14)21/h4-5,7-8,10-11,21H,2-3,6,9H2,1H3,(H,19,22)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.934 g/mol  logS: -4.40336  SlogP: 3.78  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112392  Sterimol/B1: 2.07375  Sterimol/B2: 4.47796  Sterimol/B3: 4.5689
  Sterimol/B4: 8.02302  Sterimol/L: 16.3497 
 
 Surface and Volume Properties
  Accessible surface: 625.558  Positive charged surface: 319.073  Negative charged surface: 306.484  Volume: 349.375
  Hydrophobic surface: 463.868  Hydrophilic surface: 161.69
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.