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PUBCHEM-ZINC04923572

 MMsINC code: MMs03183909
Type: Neutral
Formula: C14H22N4O2S
SMILES:   s1c(cnc1NC(=O)CN(C(=O)NC(C)(C)C)C1CC1)C
InChI:   InChI=1/C14H22N4O2S/c1-9-7-15-12(21-9)16-11(19)8-18(10-5-6-10)13(20)17-14(2,3)4/h7,10H,5-6,8H2,1-4H3,(H,17,20)(H,15,16,19)

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Potential Energy
Epot(MMFF94)=50.1801 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.422 g/mol  logS: -2.81354  SlogP: 2.36252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858505  Sterimol/B1: 3.2759  Sterimol/B2: 3.4685  Sterimol/B3: 3.97783
  Sterimol/B4: 7.0686  Sterimol/L: 16.4678 
 
 Surface and Volume Properties
  Accessible surface: 579.29  Positive charged surface: 385.445  Negative charged surface: 193.845  Volume: 299.75
  Hydrophobic surface: 411.888  Hydrophilic surface: 167.402
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.