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CHEMSTAR-ZINC04523551

 MMsINC code: MMs01114380
Type: Neutral
Formula: C13H19N3O2S
SMILES:   s1cccc1CC(=O)NN\C(=C/C(=O)NC(C)C)\C
InChI:   InChI=1/C13H19N3O2S/c1-9(2)14-12(17)7-10(3)15-16-13(18)8-11-5-4-6-19-11/h4-7,9,15H,8H2,1-3H3,(H,14,17)(H,16,18)/b10-7-

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Potential Energy
Epot(MMFF94)=55.1283 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.38 g/mol  logS: -2.50216  SlogP: 1.33977  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503252  Sterimol/B1: 2.89277  Sterimol/B2: 2.89866  Sterimol/B3: 4.33859
  Sterimol/B4: 7.1631  Sterimol/L: 16.0403 
 
 Surface and Volume Properties
  Accessible surface: 558.846  Positive charged surface: 329.027  Negative charged surface: 229.819  Volume: 273
  Hydrophobic surface: 433.922  Hydrophilic surface: 124.924
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs01114381
CHEMSTAR-ZINC04523551