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NCID-ZINC04963256

 MMsINC code: MMs02419921
Type: Neutral
Formula: C16H18N2O2S
SMILES:   S(=O)(=O)(N\N=C(\Cc1ccccc1)/C)c1ccc(cc1)C
InChI:   InChI=1/C16H18N2O2S/c1-13-8-10-16(11-9-13)21(19,20)18-17-14(2)12-15-6-4-3-5-7-15/h3-11,18H,12H2,1-2H3/b17-14+

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Potential Energy
Epot(MMFF94)=91.6135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.398 g/mol  logS: -4.35419  SlogP: 2.89189  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0949227  Sterimol/B1: 2.47831  Sterimol/B2: 2.59752  Sterimol/B3: 5.75101
  Sterimol/B4: 6.19186  Sterimol/L: 16.7663 
 
 Surface and Volume Properties
  Accessible surface: 561.468  Positive charged surface: 305.671  Negative charged surface: 255.797  Volume: 290
  Hydrophobic surface: 479.118  Hydrophilic surface: 82.35
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.