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NCID-ZINC05579228

 MMsINC code: MMs02477503
Type: Neutral
Formula: C24H17ClN4O4S
SMILES:   Clc1cc2Oc3c(cccc3CNc3ccc(S(=O)(=O)Nc4ncccn4)cc3)C(=O)c2cc1
InChI:   InChI=1/C24H17ClN4O4S/c25-16-5-10-19-21(13-16)33-23-15(3-1-4-20(23)22(19)30)14-28-17-6-8-18(9-7-17)34(31,32)29-24-26-11-2-12-27-24/h1-13,28H,14H2,(H,26,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.1413 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.943 g/mol  logS: -7.47173  SlogP: 5.146  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435641  Sterimol/B1: 2.4986  Sterimol/B2: 3.19051  Sterimol/B3: 4.26146
  Sterimol/B4: 10.674  Sterimol/L: 19.2553 
 
 Surface and Volume Properties
  Accessible surface: 730.067  Positive charged surface: 381.268  Negative charged surface: 348.799  Volume: 416.75
  Hydrophobic surface: 563.541  Hydrophilic surface: 166.526
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.