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ASINEX-ZINC00284606

 MMsINC code: MMs00108358
Type: Neutral
Formula: C18H19N3O2S
SMILES:   S1(=O)(=O)N=C(N2CCN(CC2)Cc2ccccc2)c2c1cccc2
InChI:   InChI=1/C18H19N3O2S/c22-24(23)17-9-5-4-8-16(17)18(19-24)21-12-10-20(11-13-21)14-15-6-2-1-3-7-15/h1-9H,10-14H2

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Potential Energy
Epot(MMFF94)=102.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.435 g/mol  logS: -3.73587  SlogP: 2.2197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0637758  Sterimol/B1: 3.20162  Sterimol/B2: 3.29411  Sterimol/B3: 3.90017
  Sterimol/B4: 6.61284  Sterimol/L: 15.6664 
 
 Surface and Volume Properties
  Accessible surface: 567.532  Positive charged surface: 331.791  Negative charged surface: 235.741  Volume: 314.375
  Hydrophobic surface: 449.922  Hydrophilic surface: 117.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs00108359
ASINEX-ZINC00284606