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NCID-ZINC01645576

 MMsINC code: MMs02286406
Type: Tautomer
Formula: C16H21N3O2S
SMILES:   S=C(Nc1ccccc1)\C(=C(\N)/N1CCCC1)\C(OCC)=O
InChI:   InChI=1/C16H21N3O2S/c1-2-21-16(20)13(14(17)19-10-6-7-11-19)15(22)18-12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11,17H2,1H3,(H,18,22)/b14-13-

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Potential Energy
Epot(MMFF94)=124.423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 319.429 g/mol  logS: -4.33586  SlogP: 2.2551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0987693  Sterimol/B1: 2.45124  Sterimol/B2: 3.97694  Sterimol/B3: 4.13511
  Sterimol/B4: 9.21539  Sterimol/L: 15.6644 
 
 Surface and Volume Properties
  Accessible surface: 588.82  Positive charged surface: 398.458  Negative charged surface: 190.362  Volume: 308.375
  Hydrophobic surface: 437.842  Hydrophilic surface: 150.978
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs02286405
NCID-ZINC01645576