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PUBCHEM-ZINC05833304

 MMsINC code: MMs03406656
Type: Neutral
Formula: C16H18N2OS
SMILES:   S(C\C=C\C)C=1NC(=O)C=C(N=1)Cc1cc(ccc1)C
InChI:   InChI=1/C16H18N2OS/c1-3-4-8-20-16-17-14(11-15(19)18-16)10-13-7-5-6-12(2)9-13/h3-7,9,11H,8,10H2,1-2H3,(H,17,18,19)/b4-3+

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Potential Energy
Epot(MMFF94)=15.8577 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.399 g/mol  logS: -5.14316  SlogP: 3.21649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670426  Sterimol/B1: 3.28458  Sterimol/B2: 3.6654  Sterimol/B3: 3.83057
  Sterimol/B4: 7.70182  Sterimol/L: 16.3479 
 
 Surface and Volume Properties
  Accessible surface: 554.502  Positive charged surface: 333.763  Negative charged surface: 220.739  Volume: 286.75
  Hydrophobic surface: 399.563  Hydrophilic surface: 154.939
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.