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PUBCHEM-ZINC05757471

 MMsINC code: MMs03372655
Type: Neutral
Formula: C14H15N3OS
SMILES:   SC=1NC(C)=C(C(=O)N)C(N=1)\C=C\c1ccccc1
InChI:   InChI=1/C14H15N3OS/c1-9-12(13(15)18)11(17-14(19)16-9)8-7-10-5-3-2-4-6-10/h2-8,11H,1H3,(H2,15,18)(H2,16,17,19)/b8-7+/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=45.3631 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.36 g/mol  logS: -4.19174  SlogP: 1.7167  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160613  Sterimol/B1: 2.76377  Sterimol/B2: 4.0809  Sterimol/B3: 4.85796
  Sterimol/B4: 6.68325  Sterimol/L: 13.8869 
 
 Surface and Volume Properties
  Accessible surface: 504.771  Positive charged surface: 278.711  Negative charged surface: 226.06  Volume: 258.75
  Hydrophobic surface: 323.696  Hydrophilic surface: 181.075
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.