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CHEMDIV-ZINC03671430

 MMsINC code: MMs00916603
Type: Neutral
Formula: C16H18N2OS
SMILES:   S(CC=C)C=1NC(C(C(=O)C)=C(N=1)C)c1ccccc1
InChI:   InChI=1/C16H18N2OS/c1-4-10-20-16-17-11(2)14(12(3)19)15(18-16)13-8-6-5-7-9-13/h4-9,15H,1,10H2,2-3H3,(H,17,18)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=54.0778 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.399 g/mol  logS: -4.24572  SlogP: 3.5646  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.13578  Sterimol/B1: 2.15202  Sterimol/B2: 2.46966  Sterimol/B3: 5.51888
  Sterimol/B4: 8.71927  Sterimol/L: 14.2213 
 
 Surface and Volume Properties
  Accessible surface: 524.947  Positive charged surface: 304.806  Negative charged surface: 220.141  Volume: 282.125
  Hydrophobic surface: 378.701  Hydrophilic surface: 146.246
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.