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ENAMINE-ZINC05213808

 MMsINC code: MMs01599673
Type: Neutral
Formula: C17H16ClN3O4S
SMILES:   Clc1ccc(OCc2nc(SCc3oc(cc3)C(OC)=O)[nH]n2)cc1C
InChI:   InChI=1/C17H16ClN3O4S/c1-10-7-11(3-5-13(10)18)24-8-15-19-17(21-20-15)26-9-12-4-6-14(25-12)16(22)23-2/h3-7H,8-9H2,1-2H3,(H,19,20,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9059 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.851 g/mol  logS: -6.2055  SlogP: 4.55022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.062694  Sterimol/B1: 2.17867  Sterimol/B2: 3.84526  Sterimol/B3: 4.80065
  Sterimol/B4: 6.91856  Sterimol/L: 21.3853 
 
 Surface and Volume Properties
  Accessible surface: 683.237  Positive charged surface: 390.126  Negative charged surface: 293.111  Volume: 341.875
  Hydrophobic surface: 483.31  Hydrophilic surface: 199.927
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.