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PUBCHEM-ZINC06068397

 MMsINC code: MMs03521293
Type: Neutral
Formula: C9H15N2OS2+
SMILES:   [S+](CCCNC(=O)c1ncsc1)(C)C
InChI:   InChI=1/C9H14N2OS2/c1-14(2)5-3-4-10-9(12)8-6-13-7-11-8/h6-7H,3-5H2,1-2H3/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=18.4704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 231.364 g/mol  logS: -1.61683  SlogP: 1.1409  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0345983  Sterimol/B1: 2.37748  Sterimol/B2: 2.43709  Sterimol/B3: 3.54413
  Sterimol/B4: 5.38304  Sterimol/L: 16.0175 
 
 Surface and Volume Properties
  Accessible surface: 465.941  Positive charged surface: 307.726  Negative charged surface: 158.215  Volume: 220.25
  Hydrophobic surface: 311.128  Hydrophilic surface: 154.813
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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.