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IBS-ZINC00063611

 MMsINC code: MMs01729188
Type: Neutral
Formula: C15H16N2O2S
SMILES:   S1\C(=C/c2ccc(O)cc2)\C(=O)N=C1N1CCCCC1
InChI:   InChI=1/C15H16N2O2S/c18-12-6-4-11(5-7-12)10-13-14(19)16-15(20-13)17-8-2-1-3-9-17/h4-7,10,18H,1-3,8-9H2/b13-10-

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Potential Energy
Epot(MMFF94)=62.1062 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.371 g/mol  logS: -3.47164  SlogP: 2.8484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351278  Sterimol/B1: 2.42874  Sterimol/B2: 3.71311  Sterimol/B3: 3.91461
  Sterimol/B4: 6.03434  Sterimol/L: 15.2513 
 
 Surface and Volume Properties
  Accessible surface: 514.428  Positive charged surface: 331.49  Negative charged surface: 182.938  Volume: 268.625
  Hydrophobic surface: 361.271  Hydrophilic surface: 153.157
 
 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.