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NCID-ZINC04775693

 MMsINC code: MMs02404217
Type: Neutral
Formula: C10H20S2
SMILES:   SC1CC(CCC1C)CC(S)C
InChI:   InChI=1/C10H20S2/c1-7-3-4-9(5-8(2)11)6-10(7)12/h7-12H,3-6H2,1-2H3/t7-,8+,9-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.7609 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 204.402 g/mol  logS: -3.64391  SlogP: 3.4294  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.20565  Sterimol/B1: 2.38722  Sterimol/B2: 2.67409  Sterimol/B3: 4.21718
  Sterimol/B4: 6.079  Sterimol/L: 11.2694 
 
 Surface and Volume Properties
  Accessible surface: 406.156  Positive charged surface: 267.498  Negative charged surface: 138.658  Volume: 212.25
  Hydrophobic surface: 288.041  Hydrophilic surface: 118.115
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.