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NCID-ZINC04362775

 MMsINC code: MMs02383983
Type: Neutral
Formula: C10H18S
SMILES:   SC1CC2CCC1(C)C2(C)C
InChI:   InChI=1/C10H18S/c1-9(2)7-4-5-10(9,3)8(11)6-7/h7-8,11H,4-6H2,1-3H3/t7-,8-,10+/m1/s1

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Potential Energy
Epot(MMFF94)=86.4202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 170.32 g/mol  logS: -3.38208  SlogP: 3.131  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.738673  Sterimol/B1: 2.5066  Sterimol/B2: 2.51538  Sterimol/B3: 5.49958
  Sterimol/B4: 5.63285  Sterimol/L: 9.13073 
 
 Surface and Volume Properties
  Accessible surface: 349.133  Positive charged surface: 240.173  Negative charged surface: 108.96  Volume: 184.25
  Hydrophobic surface: 269.228  Hydrophilic surface: 79.905
 
 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.