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NCID-ZINC05328732

 MMsINC code: MMs02451679
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-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.53 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: 0.0741227  Sterimol/B1: 2.56979  Sterimol/B2: 3.41758  Sterimol/B3: 3.8296
  Sterimol/B4: 5.49681  Sterimol/L: 13.1753 
 
 Surface and Volume Properties
  Accessible surface: 422.672  Positive charged surface: 328.363  Negative charged surface: 94.3084  Volume: 207
  Hydrophobic surface: 344.178  Hydrophilic surface: 78.494
 
 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.