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ENAMINE-ZINC02636646

 MMsINC code: MMs01266076
Type: Neutral
Formula: C23H16ClNO7S
SMILES:   Clc1cc(NC(=O)COC(=O)c2cc3S(=O)(=O)c4c(cccc4)C(=O)c3cc2)c(OC)
cc1
InChI:   InChI=1/C23H16ClNO7S/c1-31-18-9-7-14(24)11-17(18)25-21(26)12-32-23(28)13-6-8-16-20(10-13)33(29,30)19-5-3-2-4-15(19)22(16)27/h2-11H,12H2,1H3,(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.399 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.9 g/mol  logS: -6.93957  SlogP: 3.5213  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0104899  Sterimol/B1: 2.53386  Sterimol/B2: 2.55109  Sterimol/B3: 3.68166
  Sterimol/B4: 8.03071  Sterimol/L: 22.1211 
 
 Surface and Volume Properties
  Accessible surface: 725.02  Positive charged surface: 364.136  Negative charged surface: 360.884  Volume: 399
  Hydrophobic surface: 541.631  Hydrophilic surface: 183.389
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.