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ASINEX-ZINC00933713

 MMsINC code: MMs00225989
Type: Neutral
Formula: C24H31ClN2O4S2
SMILES:   Clc1ccc(cc1)CN(S(=O)(=O)c1ccc(S(=O)(=O)N2CC(CCC2)C)cc1)C1CCC
C1
InChI:   InChI=1/C24H31ClN2O4S2/c1-19-5-4-16-26(17-19)32(28,29)23-12-14-24(15-13-23)33(30,31)27(22-6-2-3-7-22)18-20-8-10-21(25)11-9-20/h8-15,19,22H,2-7,16-18H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.2022 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.107 g/mol  logS: -5.62603  SlogP: 5.1605  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0506414  Sterimol/B1: 2.72686  Sterimol/B2: 3.71112  Sterimol/B3: 6.08263
  Sterimol/B4: 6.71566  Sterimol/L: 20.9713 
 
 Surface and Volume Properties
  Accessible surface: 739.166  Positive charged surface: 413.611  Negative charged surface: 325.555  Volume: 454.125
  Hydrophobic surface: 615.991  Hydrophilic surface: 123.175
 
 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: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.