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PUBCHEM-ZINC05760437

 MMsINC code: MMs03373850
Type: Neutral
Formula: C6H15N3S
SMILES:   S(CCNC(C)C)C(N)=N
InChI:   InChI=1/C6H15N3S/c1-5(2)9-3-4-10-6(7)8/h5,9H,3-4H2,1-2H3,(H3,7,8)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-17.4091 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 161.273 g/mol  logS: -1.53906  SlogP: 0.61107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0585562  Sterimol/B1: 2.29799  Sterimol/B2: 2.46107  Sterimol/B3: 3.71146
  Sterimol/B4: 4.3848  Sterimol/L: 13.299 
 
 Surface and Volume Properties
  Accessible surface: 390.244  Positive charged surface: 278.042  Negative charged surface: 112.202  Volume: 167.5
  Hydrophobic surface: 174.032  Hydrophilic surface: 216.212
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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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Ions/Tautomers related molecules


MMs03373851
PUBCHEM-ZINC05760437