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NCID-ZINC04428505

 MMsINC code: MMs02386841
Type: Neutral
Formula: C5H12N4S2
SMILES:   S(CCCSC(N)=N)C(N)=N
InChI:   InChI=1/C5H12N4S2/c6-4(7)10-2-1-3-11-5(8)9/h1-3H2,(H3,6,7)(H3,8,9)

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Potential Energy
Epot(MMFF94)=-39.629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.311 g/mol  logS: -2.84663  SlogP: 0.62984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153297  Sterimol/B1: 1.3073  Sterimol/B2: 2.37526  Sterimol/B3: 2.37541
  Sterimol/B4: 5.36947  Sterimol/L: 14.6034 
 
 Surface and Volume Properties
  Accessible surface: 399.947  Positive charged surface: 266.744  Negative charged surface: 133.203  Volume: 173.375
  Hydrophobic surface: 91.5552  Hydrophilic surface: 308.3918
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: no related molecules available.