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NCID-ZINC01579483

 MMsINC code: MMs02237280
Type: Neutral
Formula: C7H15NS3
SMILES:   S(SC(=S)N(C)C)C(C)(C)C
InChI:   InChI=1/C7H15NS3/c1-7(2,3)11-10-6(9)8(4)5/h1-5H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.5705 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.402 g/mol  logS: -4.26229  SlogP: 3.0128  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.090282  Sterimol/B1: 2.09683  Sterimol/B2: 2.72416  Sterimol/B3: 4.37987
  Sterimol/B4: 5.48411  Sterimol/L: 11.5295 
 
 Surface and Volume Properties
  Accessible surface: 395.845  Positive charged surface: 258.872  Negative charged surface: 136.973  Volume: 198.375
  Hydrophobic surface: 278.409  Hydrophilic surface: 117.436
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.