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ENAMINE-ZINC04977227

 MMsINC code: MMs01570898
Type: Neutral
Formula: C17H14ClN3O3S
SMILES:   Clc1ccc(nc1)NC(=O)COC(=O)CCc1sc2c(n1)cccc2
InChI:   InChI=1/C17H14ClN3O3S/c18-11-5-6-14(19-9-11)21-15(22)10-24-17(23)8-7-16-20-12-3-1-2-4-13(12)25-16/h1-6,9H,7-8,10H2,(H,19,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.0531 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.836 g/mol  logS: -4.01077  SlogP: 3.45917  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0236033  Sterimol/B1: 3.02922  Sterimol/B2: 3.63824  Sterimol/B3: 4.76675
  Sterimol/B4: 5.5929  Sterimol/L: 21.6688 
 
 Surface and Volume Properties
  Accessible surface: 644.38  Positive charged surface: 350.944  Negative charged surface: 293.436  Volume: 322.25
  Hydrophobic surface: 520.122  Hydrophilic surface: 124.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.