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ASINEX-ZINC04498465

 MMsINC code: MMs00343545
Type: Neutral
Formula: C17H18N2O2S
SMILES:   S(Cc1cc(ccc1)C(O)=O)c1nc(c2CCCCc2n1)C
InChI:   InChI=1/C17H18N2O2S/c1-11-14-7-2-3-8-15(14)19-17(18-11)22-10-12-5-4-6-13(9-12)16(20)21/h4-6,9H,2-3,7-8,10H2,1H3,(H,20,21)

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Potential Energy
Epot(MMFF94)=39.4291 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.409 g/mol  logS: -5.05038  SlogP: 3.92066  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0688225  Sterimol/B1: 2.12783  Sterimol/B2: 3.72161  Sterimol/B3: 5.01837
  Sterimol/B4: 7.08151  Sterimol/L: 17.5781 
 
 Surface and Volume Properties
  Accessible surface: 565.517  Positive charged surface: 356.303  Negative charged surface: 209.214  Volume: 296.25
  Hydrophobic surface: 408.243  Hydrophilic surface: 157.274
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs00343546
ASINEX-ZINC04498465