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NCID-ZINC05581433

MMsINC code: MMs02477965

Type: Ionized
Formula: C20H14ClN2O4S-
SMILES:   Clc1cc2Oc3c(cccc3CNc3ccc(S(=O)([O-])=[NH])cc3)C(=O)c2cc1
InChI:   InChI=1/C20H14ClN2O4S/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,(H-,22,25,26)/q-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=80.0125 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.861 g/mol  logS: -6.55629  SlogP: 4.5268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0544546  Sterimol/B1: 2.56088  Sterimol/B2: 3.51651  Sterimol/B3: 3.80106
  Sterimol/B4: 10.9194  Sterimol/L: 17.6091 
 
 Surface and Volume Properties
  Accessible surface: 642.063  Positive charged surface: 282.147  Negative charged surface: 359.916  Volume: 350.75
  Hydrophobic surface: 483.593  Hydrophilic surface: 158.47
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 3  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: 1

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MMs02477964
NCID-ZINC05581433