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PUBCHEM-ZINC05699055

 MMsINC code: MMs03352341
Type: Neutral
Formula: C7H17N5S2
SMILES:   S(CCN(CCSC(N)=N)C)C(N)=N
InChI:   InChI=1/C7H17N5S2/c1-12(2-4-13-6(8)9)3-5-14-7(10)11/h2-5H2,1H3,(H3,8,9)(H3,10,11)

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Potential Energy
Epot(MMFF94)=-17.8489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.38 g/mol  logS: -2.54275  SlogP: 0.17154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0392896  Sterimol/B1: 2.43944  Sterimol/B2: 2.44293  Sterimol/B3: 3.8312
  Sterimol/B4: 4.18729  Sterimol/L: 16.9058 
 
 Surface and Volume Properties
  Accessible surface: 473.91  Positive charged surface: 332.404  Negative charged surface: 141.507  Volume: 218.75
  Hydrophobic surface: 158.84  Hydrophilic surface: 315.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  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


MMs03352342
PUBCHEM-ZINC05699055