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PUBCHEM-ZINC06016789

 MMsINC code: MMs03492882
Type: Neutral
Formula: C13H12N4O3S
SMILES:   S=C1NN=C(C)C(=O)N1\N=C\c1ccc(cc1)C(OC)=O
InChI:   InChI=1/C13H12N4O3S/c1-8-11(18)17(13(21)16-15-8)14-7-9-3-5-10(6-4-9)12(19)20-2/h3-7H,1-2H3,(H,16,21)/b14-7+

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Potential Energy
Epot(MMFF94)=111.276 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 304.33 g/mol  logS: -4.02215  SlogP: 0.8997  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469479  Sterimol/B1: 2.40101  Sterimol/B2: 2.53709  Sterimol/B3: 4.45107
  Sterimol/B4: 6.91476  Sterimol/L: 17.1729 
 
 Surface and Volume Properties
  Accessible surface: 534.507  Positive charged surface: 306.526  Negative charged surface: 227.982  Volume: 267.25
  Hydrophobic surface: 323.007  Hydrophilic surface: 211.5
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: no related molecules available.