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NCID-ZINC04974773

 MMsINC code: MMs02422822
Type: Neutral
Formula: C7H14S
SMILES:   S(\C=C/C)C(C)(C)C
InChI:   InChI=1/C7H14S/c1-5-6-8-7(2,3)4/h5-6H,1-4H3/b6-5-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.4145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.255 g/mol  logS: -1.84398  SlogP: 3.0517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180425  Sterimol/B1: 2.69955  Sterimol/B2: 3.6241  Sterimol/B3: 3.62421
  Sterimol/B4: 3.86788  Sterimol/L: 10.7167 
 
 Surface and Volume Properties
  Accessible surface: 337.446  Positive charged surface: 215.154  Negative charged surface: 122.292  Volume: 150.125
  Hydrophobic surface: 247.283  Hydrophilic surface: 90.163
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.