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ASINEX-ZINC04610620

 MMsINC code: MMs00355548
Type: Neutral
Formula: C12H22N4O4S
SMILES:   S1CC(NC(=O)N)C(NC(=O)N)C1CCCCC(OC)=O
InChI:   InChI=1/C12H22N4O4S/c1-20-9(17)5-3-2-4-8-10(16-12(14)19)7(6-21-8)15-11(13)18/h7-8,10H,2-6H2,1H3,(H3,13,15,18)(H3,14,16,19)/t7-,8-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=-14.5271 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 318.398 g/mol  logS: -1.86622  SlogP: -0.091  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0746356  Sterimol/B1: 2.92193  Sterimol/B2: 4.00964  Sterimol/B3: 4.89824
  Sterimol/B4: 6.0142  Sterimol/L: 17.881 
 
 Surface and Volume Properties
  Accessible surface: 578.987  Positive charged surface: 426.044  Negative charged surface: 152.944  Volume: 290.25
  Hydrophobic surface: 271.407  Hydrophilic surface: 307.58
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.