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NCID-ZINC01707820

 MMsINC code: MMs02335922
Type: Neutral
Formula: C10H18O2S
SMILES:   S(CCC)C1CCCCC1C(O)=O
InChI:   InChI=1/C10H18O2S/c1-2-7-13-9-6-4-3-5-8(9)10(11)12/h8-9H,2-7H2,1H3,(H,11,12)/t8-,9+/m0/s1

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Potential Energy
Epot(MMFF94)=23.4325 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.318 g/mol  logS: -2.13309  SlogP: 2.773  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102077  Sterimol/B1: 3.00925  Sterimol/B2: 3.4249  Sterimol/B3: 3.68461
  Sterimol/B4: 4.63932  Sterimol/L: 12.6858 
 
 Surface and Volume Properties
  Accessible surface: 415.325  Positive charged surface: 301.527  Negative charged surface: 113.798  Volume: 202.25
  Hydrophobic surface: 299.049  Hydrophilic surface: 116.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs02335923
NCID-ZINC01707820