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ENAMINE-ZINC03431462

 MMsINC code: MMs01437890
Type: Neutral
Formula: C23H20ClN3O5S
SMILES:   Clc1ncccc1NC(=O)COC(=O)c1cc(S(=O)(=O)N2c3c(CC2C)cccc3)ccc1
InChI:   InChI=1/C23H20ClN3O5S/c1-15-12-16-6-2-3-10-20(16)27(15)33(30,31)18-8-4-7-17(13-18)23(29)32-14-21(28)26-19-9-5-11-25-22(19)24/h2-11,13,15H,12,14H2,1H3,(H,26,28)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.948 g/mol  logS: -5.79895  SlogP: 3.67037  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0571768  Sterimol/B1: 2.61402  Sterimol/B2: 4.29061  Sterimol/B3: 4.815
  Sterimol/B4: 7.24493  Sterimol/L: 21.0118 
 
 Surface and Volume Properties
  Accessible surface: 727.715  Positive charged surface: 387.243  Negative charged surface: 340.472  Volume: 418.125
  Hydrophobic surface: 562.261  Hydrophilic surface: 165.454
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.