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NCID-ZINC04759194

 MMsINC code: MMs02401236
Type: Neutral
Formula: C12H21ClS
SMILES:   ClCCSC1CC2CCC1(C)C2(C)C
InChI:   InChI=1/C12H21ClS/c1-11(2)9-4-5-12(11,3)10(8-9)14-7-6-13/h9-10H,4-8H2,1-3H3/t9-,10-,12+/m1/s1

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Potential Energy
Epot(MMFF94)=90.2803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.819 g/mol  logS: -4.15078  SlogP: 4.1732  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.250849  Sterimol/B1: 2.80996  Sterimol/B2: 3.22478  Sterimol/B3: 4.89448
  Sterimol/B4: 5.21165  Sterimol/L: 12.9309 
 
 Surface and Volume Properties
  Accessible surface: 436.241  Positive charged surface: 282.251  Negative charged surface: 153.99  Volume: 234.125
  Hydrophobic surface: 308.215  Hydrophilic surface: 128.026
 
 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.