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APOLLO-ZINC00124919

 MMsINC code: MMs00043103
Type: Neutral
Formula: C12H20N4O2S
SMILES:   S(=O)(=O)(C(C)(C)C)c1cnc(nc1N)N1CCCC1
InChI:   InChI=1/C12H20N4O2S/c1-12(2,3)19(17,18)9-8-14-11(15-10(9)13)16-6-4-5-7-16/h8H,4-7H2,1-3H3,(H2,13,14,15)

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Potential Energy
Epot(MMFF94)=68.7597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 284.384 g/mol  logS: -2.52373  SlogP: 1.2312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0712676  Sterimol/B1: 2.64812  Sterimol/B2: 3.18164  Sterimol/B3: 4.72372
  Sterimol/B4: 4.91445  Sterimol/L: 14.3537 
 
 Surface and Volume Properties
  Accessible surface: 484.965  Positive charged surface: 346.106  Negative charged surface: 138.859  Volume: 259.375
  Hydrophobic surface: 306.718  Hydrophilic surface: 178.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.