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NCID-ZINC05640231

 MMsINC code: MMs02481678
Type: Neutral
Formula: C16H18N2O3S
SMILES:   S(=O)(=O)(N\N=C(/CC)\c1ccc(O)cc1)c1ccc(cc1)C
InChI:   InChI=1/C16H18N2O3S/c1-3-16(13-6-8-14(19)9-7-13)17-18-22(20,21)15-10-4-12(2)5-11-15/h4-11,18-19H,3H2,1-2H3/b17-16-

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Potential Energy
Epot(MMFF94)=100.572 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.397 g/mol  logS: -4.13254  SlogP: 2.79322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.117244  Sterimol/B1: 2.51081  Sterimol/B2: 4.20698  Sterimol/B3: 4.50257
  Sterimol/B4: 7.89777  Sterimol/L: 16.0435 
 
 Surface and Volume Properties
  Accessible surface: 571.613  Positive charged surface: 316.823  Negative charged surface: 254.79  Volume: 295.875
  Hydrophobic surface: 423.136  Hydrophilic surface: 148.477
 
 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: no related molecules available.