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IBS-ZINC02049192

 MMsINC code: MMs01780986
Type: Tautomer
Formula: C9H19N3S
SMILES:   S=C1NCN(CN1)CCCCCC
InChI:   InChI=1/C9H19N3S/c1-2-3-4-5-6-12-7-10-9(13)11-8-12/h2-8H2,1H3,(H2,10,11,13)

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Potential Energy
Epot(MMFF94)=-47.9335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.338 g/mol  logS: -2.35334  SlogP: 1.2614  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0437492  Sterimol/B1: 2.91881  Sterimol/B2: 3.24819  Sterimol/B3: 3.34761
  Sterimol/B4: 4.14936  Sterimol/L: 16.1501 
 
 Surface and Volume Properties
  Accessible surface: 446.704  Positive charged surface: 324.826  Negative charged surface: 121.878  Volume: 212.375
  Hydrophobic surface: 268.33  Hydrophilic surface: 178.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01780985
IBS-ZINC02049192