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ASINEX-ZINC04160556

 MMsINC code: MMs00312052
Type: Neutral
Formula: C17H18N2O2S
SMILES:   s1cccc1CNCC1=Cc2cc(OCC)ccc2NC1=O
InChI:   InChI=1/C17H18N2O2S/c1-2-21-14-5-6-16-12(9-14)8-13(17(20)19-16)10-18-11-15-4-3-7-22-15/h3-9,18H,2,10-11H2,1H3,(H,19,20)

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Potential Energy
Epot(MMFF94)=47.8245 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.409 g/mol  logS: -3.94388  SlogP: 3.5385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605329  Sterimol/B1: 2.86201  Sterimol/B2: 3.82349  Sterimol/B3: 3.84912
  Sterimol/B4: 6.57189  Sterimol/L: 18.39 
 
 Surface and Volume Properties
  Accessible surface: 590.001  Positive charged surface: 351.771  Negative charged surface: 238.229  Volume: 299.875
  Hydrophobic surface: 469.063  Hydrophilic surface: 120.938
 
 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


MMs00312053
ASINEX-ZINC04160556