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LOPAC-ZINC03874969

 MMsINC code: MMs02126053
Type: Tautomer
Formula: C7H17N3S
SMILES:   S(CCCCN(C)C)C(N)=N
InChI:   InChI=1/C7H17N3S/c1-10(2)5-3-4-6-11-7(8)9/h3-6H2,1-2H3,(H3,8,9)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-9.25137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.3 g/mol  logS: -1.41913  SlogP: 0.95487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036739  Sterimol/B1: 2.11382  Sterimol/B2: 2.51639  Sterimol/B3: 3.22955
  Sterimol/B4: 4.61341  Sterimol/L: 14.5681 
 
 Surface and Volume Properties
  Accessible surface: 413.459  Positive charged surface: 340.322  Negative charged surface: 73.1372  Volume: 185.375
  Hydrophobic surface: 253.462  Hydrophilic surface: 159.997
 
 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:


MMs02126052
LOPAC-ZINC03874969