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NCID-ZINC01574741

 MMsINC code: MMs02233778
Type: Neutral
Formula: C7H14S3
SMILES:   S(SC(=S)CC)C(C)(C)C
InChI:   InChI=1/C7H14S3/c1-5-6(8)9-10-7(2,3)4/h5H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.0422 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 194.387 g/mol  logS: -4.51757  SlogP: 3.9037  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.103549  Sterimol/B1: 2.99487  Sterimol/B2: 3.11604  Sterimol/B3: 4.11536
  Sterimol/B4: 4.26585  Sterimol/L: 11.5598 
 
 Surface and Volume Properties
  Accessible surface: 373.555  Positive charged surface: 204.693  Negative charged surface: 168.863  Volume: 185.5
  Hydrophobic surface: 240.209  Hydrophilic surface: 133.346
 
 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.