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NCID-ZINC05602244

 MMsINC code: MMs02479614
Type: Neutral
Formula: C13H15N3O3S
SMILES:   S1(=O)C(N(N=C1NC(=O)C)C(=O)C)(C)c1ccccc1
InChI:   InChI=1/C13H15N3O3S/c1-9(17)14-12-15-16(10(2)18)13(3,20(12)19)11-7-5-4-6-8-11/h4-8H,1-3H3,(H,14,15,17)/t13-,20+/m1/s1

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Potential Energy
Epot(MMFF94)=81.7443 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.347 g/mol  logS: -3.05493  SlogP: 1.1887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.195201  Sterimol/B1: 3.18667  Sterimol/B2: 3.70103  Sterimol/B3: 5.24409
  Sterimol/B4: 6.53123  Sterimol/L: 13.8954 
 
 Surface and Volume Properties
  Accessible surface: 493.963  Positive charged surface: 288.648  Negative charged surface: 205.315  Volume: 261.25
  Hydrophobic surface: 348.304  Hydrophilic surface: 145.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.