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ENAMINE-ZINC03451801

 MMsINC code: MMs01451167
Type: Neutral
Formula: C13H16N6O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)Cn2nnnc2)cc1
InChI:   InChI=1/C13H16N6O3S/c20-13(9-18-10-14-16-17-18)15-11-3-5-12(6-4-11)23(21,22)19-7-1-2-8-19/h3-6,10H,1-2,7-9H2,(H,15,20)

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Potential Energy
Epot(MMFF94)=48.5107 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 336.376 g/mol  logS: -1.69184  SlogP: 0.3627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0647102  Sterimol/B1: 3.63022  Sterimol/B2: 3.93032  Sterimol/B3: 4.06115
  Sterimol/B4: 4.8338  Sterimol/L: 17.3867 
 
 Surface and Volume Properties
  Accessible surface: 558.129  Positive charged surface: 332.097  Negative charged surface: 191.852  Volume: 285.875
  Hydrophobic surface: 412.962  Hydrophilic surface: 145.167
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.