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ASINEX-ZINC00182977

 MMsINC code: MMs00086885
Type: Neutral
Formula: C18H18N2O3S
SMILES:   s1cccc1C1NC(=O)NC(C)=C1C(OCCc1ccccc1)=O
InChI:   InChI=1/C18H18N2O3S/c1-12-15(16(20-18(22)19-12)14-8-5-11-24-14)17(21)23-10-9-13-6-3-2-4-7-13/h2-8,11,16H,9-10H2,1H3,(H2,19,20,22)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=40.6379 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 342.419 g/mol  logS: -4.1536  SlogP: 3.25737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0884493  Sterimol/B1: 2.28637  Sterimol/B2: 2.57522  Sterimol/B3: 4.69837
  Sterimol/B4: 8.68024  Sterimol/L: 16.8197 
 
 Surface and Volume Properties
  Accessible surface: 570.131  Positive charged surface: 318.617  Negative charged surface: 251.515  Volume: 318.125
  Hydrophobic surface: 453.488  Hydrophilic surface: 116.643
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.