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ASINEX-ZINC00416349

 MMsINC code: MMs00131495
Type: Neutral
Formula: C21H20N2OS
SMILES:   S(CC(=O)N1CCCc2c1cccc2)c1nc2c(cc1C)cccc2
InChI:   InChI=1/C21H20N2OS/c1-15-13-17-8-2-4-10-18(17)22-21(15)25-14-20(24)23-12-6-9-16-7-3-5-11-19(16)23/h2-5,7-8,10-11,13H,6,9,12,14H2,1H3

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Potential Energy
Epot(MMFF94)=102.166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.47 g/mol  logS: -5.74263  SlogP: 4.61469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143824  Sterimol/B1: 1.97325  Sterimol/B2: 2.84521  Sterimol/B3: 3.1364
  Sterimol/B4: 8.78173  Sterimol/L: 17.7625 
 
 Surface and Volume Properties
  Accessible surface: 602.058  Positive charged surface: 362.163  Negative charged surface: 234.585  Volume: 338.375
  Hydrophobic surface: 538.278  Hydrophilic surface: 63.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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: no related molecules available.