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PUBCHEM-ZINC05013870

 MMsINC code: MMs03189647
Type: Neutral
Formula: C19H25ClN2O4S
SMILES:   Clc1cc(C)c(OCC(=O)N)cc1S(=O)(=O)NC12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C19H25ClN2O4S/c1-11-2-15(20)17(6-16(11)26-10-18(21)23)27(24,25)22-19-7-12-3-13(8-19)5-14(4-12)9-19/h2,6,12-14,22H,3-5,7-10H2,1H3,(H2,21,23)/t12-,13+,14-,19-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.0037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.938 g/mol  logS: -5.27304  SlogP: 2.75962  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.22582  Sterimol/B1: 2.63089  Sterimol/B2: 3.85276  Sterimol/B3: 6.89459
  Sterimol/B4: 7.83328  Sterimol/L: 13.6041 
 
 Surface and Volume Properties
  Accessible surface: 587.112  Positive charged surface: 372.648  Negative charged surface: 214.465  Volume: 353.125
  Hydrophobic surface: 405.23  Hydrophilic surface: 181.882
 
 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.