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PUBCHEM-ZINC03130329

 MMsINC code: MMs02998405
Type: Neutral
Formula: C15H25N5OS
SMILES:   S(CC(=O)NNC(C)C)c1nc(cc(n1)N1CCCCC1)C
InChI:   InChI=1/C15H25N5OS/c1-11(2)18-19-14(21)10-22-15-16-12(3)9-13(17-15)20-7-5-4-6-8-20/h9,11,18H,4-8,10H2,1-3H3,(H,19,21)

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Potential Energy
Epot(MMFF94)=70.2877 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.465 g/mol  logS: -3.74137  SlogP: 1.89662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.027215  Sterimol/B1: 2.0507  Sterimol/B2: 2.90698  Sterimol/B3: 3.75651
  Sterimol/B4: 8.19452  Sterimol/L: 19.5243 
 
 Surface and Volume Properties
  Accessible surface: 627.858  Positive charged surface: 452.261  Negative charged surface: 175.597  Volume: 319.5
  Hydrophobic surface: 452.155  Hydrophilic surface: 175.703
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.