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NCID-ZINC01707818

 MMsINC code: MMs02335920
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-/m1/s1

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Potential Energy
Epot(MMFF94)=14.8626 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: 0.0686938  Sterimol/B1: 2.63627  Sterimol/B2: 3.20886  Sterimol/B3: 4.37234
  Sterimol/B4: 5.51248  Sterimol/L: 12.6671 
 
 Surface and Volume Properties
  Accessible surface: 421.399  Positive charged surface: 304.944  Negative charged surface: 116.454  Volume: 205.125
  Hydrophobic surface: 296.77  Hydrophilic surface: 124.629
 
 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


MMs02335921
NCID-ZINC01707818