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NCID-ZINC05328733

 MMsINC code: MMs02451680
Type: Neutral
Formula: C10H20OS
SMILES:   S1CCOC1C(CCCC)CC
InChI:   InChI=1/C10H20OS/c1-3-5-6-9(4-2)10-11-7-8-12-10/h9-10H,3-8H2,1-2H3/t9-,10+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.9817 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 188.335 g/mol  logS: -3.54626  SlogP: 3.2923  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104622  Sterimol/B1: 2.72812  Sterimol/B2: 3.20431  Sterimol/B3: 3.76237
  Sterimol/B4: 6.74465  Sterimol/L: 12.3647 
 
 Surface and Volume Properties
  Accessible surface: 423.811  Positive charged surface: 325.675  Negative charged surface: 98.1362  Volume: 206.625
  Hydrophobic surface: 338.305  Hydrophilic surface: 85.506
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: no related molecules available.