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ENAMINE-ZINC05014567

 MMsINC code: MMs01574412
Type: Neutral
Formula: C13H18N2O5S3
SMILES:   s1cc(nc1SCC(=O)NC1CCS(=O)(=O)C1)CC(OCC)=O
InChI:   InChI=1/C13H18N2O5S3/c1-2-20-12(17)5-10-6-21-13(15-10)22-7-11(16)14-9-3-4-23(18,19)8-9/h6,9H,2-5,7-8H2,1H3,(H,14,16)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.3272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.494 g/mol  logS: -3.43533  SlogP: 0.64407  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0270866  Sterimol/B1: 2.4286  Sterimol/B2: 3.57041  Sterimol/B3: 3.60966
  Sterimol/B4: 6.46861  Sterimol/L: 20.862 
 
 Surface and Volume Properties
  Accessible surface: 633.625  Positive charged surface: 365.082  Negative charged surface: 268.543  Volume: 316.125
  Hydrophobic surface: 397.722  Hydrophilic surface: 235.903
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.