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ENAMINE-ZINC03249137

 MMsINC code: MMs01329577
Type: Neutral
Formula: C12H11N5S2
SMILES:   s1cc(nc1Nc1ccccc1)CSc1[nH]ncn1
InChI:   InChI=1/C12H11N5S2/c1-2-4-9(5-3-1)15-12-16-10(7-19-12)6-18-11-13-8-14-17-11/h1-5,7-8H,6H2,(H,15,16)(H,13,14,17)

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Potential Energy
Epot(MMFF94)=60.7266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.387 g/mol  logS: -4.61903  SlogP: 3.5635  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0351983  Sterimol/B1: 3.31564  Sterimol/B2: 3.40238  Sterimol/B3: 3.60933
  Sterimol/B4: 4.43035  Sterimol/L: 17.5505 
 
 Surface and Volume Properties
  Accessible surface: 515.174  Positive charged surface: 297.911  Negative charged surface: 217.264  Volume: 252.5
  Hydrophobic surface: 304.077  Hydrophilic surface: 211.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.