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ENAMINE-ZINC03488550

 MMsINC code: MMs01469813
Type: Neutral
Formula: C17H16ClNO3S
SMILES:   Clc1ccc(SC)cc1C(OCC(=O)Nc1ccccc1C)=O
InChI:   InChI=1/C17H16ClNO3S/c1-11-5-3-4-6-15(11)19-16(20)10-22-17(21)13-9-12(23-2)7-8-14(13)18/h3-9H,10H2,1-2H3,(H,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=91.512 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.838 g/mol  logS: -5.6792  SlogP: 4.16582  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139897  Sterimol/B1: 2.24406  Sterimol/B2: 3.44081  Sterimol/B3: 4.34418
  Sterimol/B4: 6.52549  Sterimol/L: 17.3345 
 
 Surface and Volume Properties
  Accessible surface: 598.145  Positive charged surface: 305.756  Negative charged surface: 292.389  Volume: 314.25
  Hydrophobic surface: 491.577  Hydrophilic surface: 106.568
 
 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.