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PUBCHEM-ZINC06274174

 MMsINC code: MMs03652842
Type: Neutral
Formula: C14H24N4O2S
SMILES:   s1cc(nc1CN(CCC)C(=O)N(C)C)C(=O)NCCC
InChI:   InChI=1/C14H24N4O2S/c1-5-7-15-13(19)11-10-21-12(16-11)9-18(8-6-2)14(20)17(3)4/h10H,5-9H2,1-4H3,(H,15,19)

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Potential Energy
Epot(MMFF94)=91.3116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.438 g/mol  logS: -1.21871  SlogP: 2.4429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0492644  Sterimol/B1: 3.36828  Sterimol/B2: 3.70336  Sterimol/B3: 4.0997
  Sterimol/B4: 6.90795  Sterimol/L: 17.0459 
 
 Surface and Volume Properties
  Accessible surface: 585.453  Positive charged surface: 425.966  Negative charged surface: 159.487  Volume: 304.125
  Hydrophobic surface: 463.914  Hydrophilic surface: 121.539
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.