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ENAMINE-ZINC05944334

 MMsINC code: MMs01648391
Type: Neutral
Formula: C20H27ClN2O3S
SMILES:   ClC12CC3(CC(C1)CC(C3)C2)C(=O)Nc1cc(S(=O)(=O)N(C)C)c(cc1)C
InChI:   InChI=1/C20H27ClN2O3S/c1-13-4-5-16(7-17(13)27(25,26)23(2)3)22-18(24)19-8-14-6-15(9-19)11-20(21,10-14)12-19/h4-5,7,14-15H,6,8-12H2,1-3H3,(H,22,24)/t14-,15+,19+,20-

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Potential Energy
Epot(MMFF94)=93.6695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.966 g/mol  logS: -4.18057  SlogP: 4.18152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0646165  Sterimol/B1: 2.71059  Sterimol/B2: 3.92471  Sterimol/B3: 5.09872
  Sterimol/B4: 6.66084  Sterimol/L: 17.071 
 
 Surface and Volume Properties
  Accessible surface: 620.893  Positive charged surface: 402.594  Negative charged surface: 218.299  Volume: 368.25
  Hydrophobic surface: 486.129  Hydrophilic surface: 134.764
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.