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NCID-ZINC01702550

 MMsINC code: MMs02331852
Type: Neutral
Formula: C10H18S
SMILES:   SC1(C2CC(CC1)C2(C)C)C
InChI:   InChI=1/C10H18S/c1-9(2)7-4-5-10(3,11)8(9)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8+,10+/m0/s1

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Potential Energy
Epot(MMFF94)=62.514 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.32 g/mol  logS: -3.50752  SlogP: 3.131  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.44675  Sterimol/B1: 3.13678  Sterimol/B2: 3.2928  Sterimol/B3: 4.18313
  Sterimol/B4: 4.87647  Sterimol/L: 9.81556 
 
 Surface and Volume Properties
  Accessible surface: 352.859  Positive charged surface: 193.965  Negative charged surface: 93.8974  Volume: 186.125
  Hydrophobic surface: 271.712  Hydrophilic surface: 81.147
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.