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NCID-ZINC04429328

 MMsINC code: MMs02387362
Type: Tautomer
Formula: C7H17N3S
SMILES:   S(CCN(CC)CC)C(N)=N
InChI:   InChI=1/C7H17N3S/c1-3-10(4-2)5-6-11-7(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)=-5.81434 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.3 g/mol  logS: -1.67001  SlogP: 0.95487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.076786  Sterimol/B1: 2.0048  Sterimol/B2: 3.25458  Sterimol/B3: 4.29844
  Sterimol/B4: 5.57075  Sterimol/L: 12.3308 
 
 Surface and Volume Properties
  Accessible surface: 407.663  Positive charged surface: 298.802  Negative charged surface: 108.861  Volume: 185.25
  Hydrophobic surface: 206.936  Hydrophilic surface: 200.727
 
 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:


MMs02387361
NCID-ZINC04429328