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ENAMINE-ZINC05307755

 MMsINC code: MMs01607393
Type: Neutral
Formula: C17H16ClNO3S
SMILES:   Clc1cc(NC(=O)COC(=O)c2sc3CCCCc3c2)ccc1
InChI:   InChI=1/C17H16ClNO3S/c18-12-5-3-6-13(9-12)19-16(20)10-22-17(21)15-8-11-4-1-2-7-14(11)23-15/h3,5-6,8-9H,1-2,4,7,10H2,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.838 g/mol  logS: -5.39281  SlogP: 4.07574  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0166599  Sterimol/B1: 2.24034  Sterimol/B2: 2.45773  Sterimol/B3: 4.0113
  Sterimol/B4: 6.35128  Sterimol/L: 20.1356 
 
 Surface and Volume Properties
  Accessible surface: 602.098  Positive charged surface: 336.37  Negative charged surface: 265.728  Volume: 308.875
  Hydrophobic surface: 514.372  Hydrophilic surface: 87.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.