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ENAMINE-ZINC06840832

 MMsINC code: MMs01702627
Type: Neutral
Formula: C16H18N2O3S3
SMILES:   s1c2c(nc1SCC(=O)N(C1CC1)C1CCS(=O)(=O)C1)cccc2
InChI:   InChI=1/C16H18N2O3S3/c19-15(9-22-16-17-13-3-1-2-4-14(13)23-16)18(11-5-6-11)12-7-8-24(20,21)10-12/h1-4,11-12H,5-10H2/t12-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3269 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.529 g/mol  logS: -4.77387  SlogP: 2.5665  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396033  Sterimol/B1: 3.54999  Sterimol/B2: 3.66746  Sterimol/B3: 4.00357
  Sterimol/B4: 5.9521  Sterimol/L: 18.2552 
 
 Surface and Volume Properties
  Accessible surface: 602.688  Positive charged surface: 300.402  Negative charged surface: 302.287  Volume: 328.75
  Hydrophobic surface: 401.393  Hydrophilic surface: 201.295
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.