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CHEMDIV-ZINC04712784

 MMsINC code: MMs00943738
Type: Neutral
Formula: C20H31ClN2O4S
SMILES:   Clc1ccc(S(=O)(=O)NCC2CCC(CC2)C(=O)NCCCOC(C)C)cc1
InChI:   InChI=1/C20H31ClN2O4S/c1-15(2)27-13-3-12-22-20(24)17-6-4-16(5-7-17)14-23-28(25,26)19-10-8-18(21)9-11-19/h8-11,15-17,23H,3-7,12-14H2,1-2H3,(H,22,24)/t16-,17+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=30.0751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.997 g/mol  logS: -3.91728  SlogP: 3.356  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0576985  Sterimol/B1: 2.21058  Sterimol/B2: 4.42853  Sterimol/B3: 4.47776
  Sterimol/B4: 8.65035  Sterimol/L: 22.0456 
 
 Surface and Volume Properties
  Accessible surface: 738.268  Positive charged surface: 461.68  Negative charged surface: 276.588  Volume: 402.625
  Hydrophobic surface: 584.541  Hydrophilic surface: 153.727
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.