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CHEMDIV-ZINC02500201

 MMsINC code: MMs00882361
Type: Neutral
Formula: C21H31ClN2O3S
SMILES:   Clc1ccc(S(=O)(=O)NCC2CCC(CC2)C(=O)NC2CCCCCC2)cc1
InChI:   InChI=1/C21H31ClN2O3S/c22-18-11-13-20(14-12-18)28(26,27)23-15-16-7-9-17(10-8-16)21(25)24-19-5-3-1-2-4-6-19/h11-14,16-17,19,23H,1-10,15H2,(H,24,25)/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.8118 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.009 g/mol  logS: -4.90481  SlogP: 4.2637  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133571  Sterimol/B1: 2.61332  Sterimol/B2: 5.13603  Sterimol/B3: 5.43369
  Sterimol/B4: 8.25252  Sterimol/L: 14.9747 
 
 Surface and Volume Properties
  Accessible surface: 688.087  Positive charged surface: 419.156  Negative charged surface: 268.931  Volume: 398
  Hydrophobic surface: 591.687  Hydrophilic surface: 96.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.