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PUBCHEM-ZINC06933844

 MMsINC code: MMs03906980
Type: Neutral
Formula: C12H18N4O2S
SMILES:   s1cc(nc1C1NCCC1)C(=O)NC(CC)C(=O)N
InChI:   InChI=1/C12H18N4O2S/c1-2-7(10(13)17)15-11(18)9-6-19-12(16-9)8-4-3-5-14-8/h6-8,14H,2-5H2,1H3,(H2,13,17)(H,15,18)/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=42.9531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.368 g/mol  logS: -1.4858  SlogP: 0.6568  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896192  Sterimol/B1: 2.48642  Sterimol/B2: 3.25206  Sterimol/B3: 4.32219
  Sterimol/B4: 6.53254  Sterimol/L: 15.0573 
 
 Surface and Volume Properties
  Accessible surface: 524.09  Positive charged surface: 350.289  Negative charged surface: 173.801  Volume: 261.25
  Hydrophobic surface: 338.991  Hydrophilic surface: 185.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03906981
PUBCHEM-ZINC06933844