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NCID-ZINC05581433

MMsINC code: MMs02477964

Type: Neutral
Formula: C20H15ClN2O4S
SMILES:   Clc1cc2Oc3c(cccc3CNc3ccc(S(=O)(=O)N)cc3)C(=O)c2cc1
InChI:   InChI=1/C20H15ClN2O4S/c21-13-4-9-16-18(10-13)27-20-12(2-1-3-17(20)19(16)24)11-23-14-5-7-15(8-6-14)28(22,25)26/h1-10,23H,11H2,(H2,22,25,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.5481 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.869 g/mol  logS: -6.5319  SlogP: 4.2026  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0476761  Sterimol/B1: 2.5179  Sterimol/B2: 3.41608  Sterimol/B3: 3.81747
  Sterimol/B4: 10.9642  Sterimol/L: 17.2548 
 
 Surface and Volume Properties
  Accessible surface: 639.366  Positive charged surface: 302.141  Negative charged surface: 337.225  Volume: 348.75
  Hydrophobic surface: 455.972  Hydrophilic surface: 183.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02477965
NCID-ZINC05581433