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NCID-ZINC01659564

 MMsINC code: MMs02297154
Type: Ionized
Formula: C20H13N2O3S-
SMILES:   s1cccc1-c1nc2c(nc1Oc1ccc(cc1)CC(=O)[O-])cccc2
InChI:   InChI=1/C20H14N2O3S/c23-18(24)12-13-7-9-14(10-8-13)25-20-19(17-6-3-11-26-17)21-15-4-1-2-5-16(15)22-20/h1-11H,12H2,(H,23,24)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.401 g/mol  logS: -5.0871  SlogP: 3.44297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0755039  Sterimol/B1: 3.15869  Sterimol/B2: 3.71701  Sterimol/B3: 4.47645
  Sterimol/B4: 10.55  Sterimol/L: 14.918 
 
 Surface and Volume Properties
  Accessible surface: 610.192  Positive charged surface: 293.737  Negative charged surface: 316.454  Volume: 325.125
  Hydrophobic surface: 487.139  Hydrophilic surface: 123.053
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 2  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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Parent related molecule:


MMs02297153
NCID-ZINC01659564