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ENAMINE-ZINC03207874

 MMsINC code: MMs01306594
Type: Neutral
Formula: C12H13N3O2S
SMILES:   S(C=1C(=O)N(C)C(=O)N(C)C=1N)c1ccccc1
InChI:   InChI=1/C12H13N3O2S/c1-14-10(13)9(11(16)15(2)12(14)17)18-8-6-4-3-5-7-8/h3-7H,13H2,1-2H3

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Potential Energy
Epot(MMFF94)=36.2916 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.321 g/mol  logS: -3.12848  SlogP: 1.4303  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116171  Sterimol/B1: 2.9404  Sterimol/B2: 3.09586  Sterimol/B3: 4.59444
  Sterimol/B4: 6.35712  Sterimol/L: 12.9449 
 
 Surface and Volume Properties
  Accessible surface: 462.198  Positive charged surface: 298.341  Negative charged surface: 163.857  Volume: 236.125
  Hydrophobic surface: 323.097  Hydrophilic surface: 139.101
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.