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NCID-ZINC01647815

 MMsINC code: MMs02288234
Type: Neutral
Formula: C14H22N6OS3
SMILES:   s1cc(nc1NC(=S)NC1CCCCC1)C(=O)NNC(=S)NCC
InChI:   InChI=1/C14H22N6OS3/c1-2-15-12(22)20-19-11(21)10-8-24-14(17-10)18-13(23)16-9-6-4-3-5-7-9/h8-9H,2-7H2,1H3,(H,19,21)(H2,15,20,22)(H2,16,17,18,23)

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Potential Energy
Epot(MMFF94)=58.0606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.569 g/mol  logS: -5.37438  SlogP: 1.891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495582  Sterimol/B1: 2.55299  Sterimol/B2: 3.07133  Sterimol/B3: 4.03876
  Sterimol/B4: 10.9371  Sterimol/L: 15.708 
 
 Surface and Volume Properties
  Accessible surface: 619.247  Positive charged surface: 376.919  Negative charged surface: 242.329  Volume: 344.125
  Hydrophobic surface: 379.755  Hydrophilic surface: 239.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.