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ENAMINE-ZINC03477979

 MMsINC code: MMs01464461
Type: Neutral
Formula: C23H20ClN3O5S
SMILES:   Clc1ncccc1NC(=O)COC(=O)c1cc(S(=O)(=O)N(CC=C)c2ccccc2)ccc1
InChI:   InChI=1/C23H20ClN3O5S/c1-2-14-27(18-9-4-3-5-10-18)33(30,31)19-11-6-8-17(15-19)23(29)32-16-21(28)26-20-12-7-13-25-22(20)24/h2-13,15H,1,14,16H2,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=136.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.948 g/mol  logS: -5.7841  SlogP: 3.9118  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0546456  Sterimol/B1: 2.10203  Sterimol/B2: 3.46827  Sterimol/B3: 5.11583
  Sterimol/B4: 7.97826  Sterimol/L: 20.9782 
 
 Surface and Volume Properties
  Accessible surface: 724.4  Positive charged surface: 375.771  Negative charged surface: 348.629  Volume: 422.75
  Hydrophobic surface: 538.909  Hydrophilic surface: 185.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.