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ENAMINE-ZINC02479669

 MMsINC code: MMs01251357
Type: Neutral
Formula: C12H12N4OS2
SMILES:   S1c2c(-n3c1nnc3SCC(=O)N(C)C)cccc2
InChI:   InChI=1/C12H12N4OS2/c1-15(2)10(17)7-18-11-13-14-12-16(11)8-5-3-4-6-9(8)19-12/h3-6H,7H2,1-2H3

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Potential Energy
Epot(MMFF94)=65.8964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.387 g/mol  logS: -4.59676  SlogP: 1.9122  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00932694  Sterimol/B1: 2.37717  Sterimol/B2: 2.52121  Sterimol/B3: 3.03826
  Sterimol/B4: 6.56261  Sterimol/L: 15.7881 
 
 Surface and Volume Properties
  Accessible surface: 493.912  Positive charged surface: 280.77  Negative charged surface: 213.142  Volume: 257.375
  Hydrophobic surface: 371.024  Hydrophilic surface: 122.888
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.