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IBS-ZINC00441293

 MMsINC code: MMs01736098
Type: Neutral
Formula: C16H18N2O2S
SMILES:   S1\C(=C\c2cc(O)ccc2)\C(=O)N=C1N1CCCCCC1
InChI:   InChI=1/C16H18N2O2S/c19-13-7-5-6-12(10-13)11-14-15(20)17-16(21-14)18-8-3-1-2-4-9-18/h5-7,10-11,19H,1-4,8-9H2/b14-11+

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Potential Energy
Epot(MMFF94)=62.3595 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.398 g/mol  logS: -3.67341  SlogP: 3.2385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0494059  Sterimol/B1: 2.52938  Sterimol/B2: 2.86798  Sterimol/B3: 4.28789
  Sterimol/B4: 5.64305  Sterimol/L: 15.9602 
 
 Surface and Volume Properties
  Accessible surface: 525.206  Positive charged surface: 344.502  Negative charged surface: 180.704  Volume: 286.375
  Hydrophobic surface: 383.011  Hydrophilic surface: 142.195
 
 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.