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ENAMINE-ZINC03299852

 MMsINC code: MMs01357932
Type: Neutral
Formula: C20H29ClN2O3S
SMILES:   Clc1ccc(cc1S(=O)(=O)N(CC)CC)C(=O)NC(C)C1C2CC(C1)CC2
InChI:   InChI=1/C20H29ClN2O3S/c1-4-23(5-2)27(25,26)19-12-16(8-9-18(19)21)20(24)22-13(3)17-11-14-6-7-15(17)10-14/h8-9,12-15,17H,4-7,10-11H2,1-3H3,(H,22,24)/t13-,14+,15-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.0621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.982 g/mol  logS: -5.74804  SlogP: 3.925  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0948903  Sterimol/B1: 2.12224  Sterimol/B2: 4.19333  Sterimol/B3: 5.93508
  Sterimol/B4: 6.72968  Sterimol/L: 17.7962 
 
 Surface and Volume Properties
  Accessible surface: 648.481  Positive charged surface: 404.512  Negative charged surface: 243.968  Volume: 384.75
  Hydrophobic surface: 510.189  Hydrophilic surface: 138.292
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.