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PUBCHEM-ZINC05509059

 MMsINC code: MMs03291138
Type: Ionized
Formula: C6H13N2S2+
SMILES:   S1C(CSC1=N)C[NH+](C)C
InChI:   InChI=1/C6H12N2S2/c1-8(2)3-5-4-9-6(7)10-5/h5,7H,3-4H2,1-2H3/p+1/b7-6+/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=7.84723 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 177.316 g/mol  logS: -2.24067  SlogP: -0.08573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172958  Sterimol/B1: 2.8267  Sterimol/B2: 2.97523  Sterimol/B3: 3.79912
  Sterimol/B4: 4.6093  Sterimol/L: 9.96038 
 
 Surface and Volume Properties
  Accessible surface: 359.681  Positive charged surface: 254.028  Negative charged surface: 105.653  Volume: 168
  Hydrophobic surface: 171.671  Hydrophilic surface: 188.01
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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:


MMs03291137
PUBCHEM-ZINC05509059