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CHEMDIV-ZINC06772034

 MMsINC code: MMs01019615
Type: Neutral
Formula: C18H18N2O3S
SMILES:   S(=O)(=O)(NC1CCCc2c1cccc2)c1cc2CC(=O)Nc2cc1
InChI:   InChI=1/C18H18N2O3S/c21-18-11-13-10-14(8-9-16(13)19-18)24(22,23)20-17-7-3-5-12-4-1-2-6-15(12)17/h1-2,4,6,8-10,17,20H,3,5,7,11H2,(H,19,21)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=33.0695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.419 g/mol  logS: -4.27758  SlogP: 2.63254  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.24087  Sterimol/B1: 2.4849  Sterimol/B2: 4.65242  Sterimol/B3: 5.08196
  Sterimol/B4: 7.99717  Sterimol/L: 13.6229 
 
 Surface and Volume Properties
  Accessible surface: 549.637  Positive charged surface: 324.897  Negative charged surface: 224.739  Volume: 305.25
  Hydrophobic surface: 391.747  Hydrophilic surface: 157.89
 
 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.