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ENAMINE-ZINC06560571

 MMsINC code: MMs01674419
Type: Neutral
Formula: C23H21N3O2S
SMILES:   S(=O)(=O)(N)c1ccc(cc1)CCNc1nc2c(cccc2)c(c1)-c1ccccc1
InChI:   InChI=1/C23H21N3O2S/c24-29(27,28)19-12-10-17(11-13-19)14-15-25-23-16-21(18-6-2-1-3-7-18)20-8-4-5-9-22(20)26-23/h1-13,16H,14-15H2,(H,25,26)(H2,24,27,28)

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Potential Energy
Epot(MMFF94)=65.3025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.506 g/mol  logS: -6.5635  SlogP: 4.20377  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414617  Sterimol/B1: 2.55202  Sterimol/B2: 3.5719  Sterimol/B3: 3.68912
  Sterimol/B4: 9.98418  Sterimol/L: 19.384 
 
 Surface and Volume Properties
  Accessible surface: 685.755  Positive charged surface: 372.405  Negative charged surface: 304.76  Volume: 377.375
  Hydrophobic surface: 502.438  Hydrophilic surface: 183.317
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01674420
ENAMINE-ZINC06560571