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PUBCHEM-ZINC01018847

 MMsINC code: MMs02758414
Type: Neutral
Formula: C9H11N3OS3
SMILES:   S1CCN=C1SCC(=O)Nc1scc(n1)C
InChI:   InChI=1/C9H11N3OS3/c1-6-4-15-8(11-6)12-7(13)5-16-9-10-2-3-14-9/h4H,2-3,5H2,1H3,(H,11,12,13)

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Potential Energy
Epot(MMFF94)=33.6787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.405 g/mol  logS: -4.04237  SlogP: 2.22602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0111801  Sterimol/B1: 2.38371  Sterimol/B2: 2.43248  Sterimol/B3: 2.51225
  Sterimol/B4: 4.84198  Sterimol/L: 16.8506 
 
 Surface and Volume Properties
  Accessible surface: 487.497  Positive charged surface: 285.701  Negative charged surface: 201.796  Volume: 231
  Hydrophobic surface: 313.737  Hydrophilic surface: 173.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.