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CHEMDIV-ZINC07007325

 MMsINC code: MMs01071973
Type: Neutral
Formula: C18H22N2O3S2
SMILES:   s1cccc1C(NS(=O)(=O)c1cc2CCCC(=O)Nc2cc1)CCC
InChI:   InChI=1/C18H22N2O3S2/c1-2-5-16(17-7-4-11-24-17)20-25(22,23)14-9-10-15-13(12-14)6-3-8-18(21)19-15/h4,7,9-12,16,20H,2-3,5-6,8H2,1H3,(H,19,21)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=29.4295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.517 g/mol  logS: -4.31128  SlogP: 3.93807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185612  Sterimol/B1: 2.12015  Sterimol/B2: 2.46752  Sterimol/B3: 7.45867
  Sterimol/B4: 8.34441  Sterimol/L: 16.2415 
 
 Surface and Volume Properties
  Accessible surface: 596.641  Positive charged surface: 335.071  Negative charged surface: 261.57  Volume: 343.625
  Hydrophobic surface: 442.515  Hydrophilic surface: 154.126
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.