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PUBCHEM-ZINC01852692

 MMsINC code: MMs02826575
Type: Neutral
Formula: C10H20O2S
SMILES:   S(C(C)C)CCCCCCC(O)=O
InChI:   InChI=1/C10H20O2S/c1-9(2)13-8-6-4-3-5-7-10(11)12/h9H,3-8H2,1-2H3,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.48005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.334 g/mol  logS: -2.23513  SlogP: 3.1631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.030538  Sterimol/B1: 2.09061  Sterimol/B2: 2.53959  Sterimol/B3: 3.36126
  Sterimol/B4: 4.48274  Sterimol/L: 17.2113 
 
 Surface and Volume Properties
  Accessible surface: 475.876  Positive charged surface: 337.19  Negative charged surface: 138.686  Volume: 216.625
  Hydrophobic surface: 305.074  Hydrophilic surface: 170.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02826576
PUBCHEM-ZINC01852692