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PUBCHEM-ZINC06578525

 MMsINC code: MMs03806092
Type: Neutral
Formula: C16H19N3O2S
SMILES:   S1\C(=C/c2ccc(OC)cc2)\C(=O)N=C1N1CCN(CC1)C
InChI:   InChI=1/C16H19N3O2S/c1-18-7-9-19(10-8-18)16-17-15(20)14(22-16)11-12-3-5-13(21-2)6-4-12/h3-6,11H,7-10H2,1-2H3/b14-11+

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Potential Energy
Epot(MMFF94)=91.5074 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 317.413 g/mol  logS: -3.17655  SlogP: 1.9129  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315604  Sterimol/B1: 2.50701  Sterimol/B2: 3.54954  Sterimol/B3: 4.35566
  Sterimol/B4: 5.00196  Sterimol/L: 18.5617 
 
 Surface and Volume Properties
  Accessible surface: 562.936  Positive charged surface: 419.759  Negative charged surface: 143.177  Volume: 299.375
  Hydrophobic surface: 452.682  Hydrophilic surface: 110.254
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs03806093
PUBCHEM-ZINC06578525