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MAYBRIDGE-ZINC00140439

 MMsINC code: MMs02139370
Type: Neutral
Formula: C8H13NOS3
SMILES:   S1CCN(CC1)C(SCC(=O)C)=S
InChI:   InChI=1/C8H13NOS3/c1-7(10)6-13-8(11)9-2-4-12-5-3-9/h2-6H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.1516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 235.396 g/mol  logS: -3.65629  SlogP: 1.6423  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0597739  Sterimol/B1: 2.86651  Sterimol/B2: 3.30304  Sterimol/B3: 4.2693
  Sterimol/B4: 4.44506  Sterimol/L: 13.7019 
 
 Surface and Volume Properties
  Accessible surface: 425.345  Positive charged surface: 258.911  Negative charged surface: 166.435  Volume: 207.75
  Hydrophobic surface: 267.062  Hydrophilic surface: 158.283
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.