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PUBCHEM-ZINC06268524

 MMsINC code: MMs03649342
Type: Neutral
Formula: C18H21N5O2S2
SMILES:   s1cc(nc1CSc1nnc(n1-c1ccccc1C)C)C(=O)NCCOC
InChI:   InChI=1/C18H21N5O2S2/c1-12-6-4-5-7-15(12)23-13(2)21-22-18(23)27-11-16-20-14(10-26-16)17(24)19-8-9-25-3/h4-7,10H,8-9,11H2,1-3H3,(H,19,24)

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Potential Energy
Epot(MMFF94)=87.1116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.531 g/mol  logS: -4.38819  SlogP: 3.27554  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123691  Sterimol/B1: 4.47767  Sterimol/B2: 4.95741  Sterimol/B3: 5.44532
  Sterimol/B4: 6.60484  Sterimol/L: 16.4406 
 
 Surface and Volume Properties
  Accessible surface: 702.446  Positive charged surface: 436.115  Negative charged surface: 266.332  Volume: 372.125
  Hydrophobic surface: 572.682  Hydrophilic surface: 129.764
 
 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.