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CHEMDIV-ZINC06808154

MMsINC code: MMs01035641

Type: Ionized
Formula: C17H11N2O3S-
SMILES:   s1c(cc(NC(=O)c2cccnc2)c1C(=O)[O-])-c1ccccc1
InChI:   InChI=1/C17H12N2O3S/c20-16(12-7-4-8-18-10-12)19-13-9-14(23-15(13)17(21)22)11-5-2-1-3-6-11/h1-10H,(H,19,20)(H,21,22)/p-1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=49.1411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.352 g/mol  logS: -4.52843  SlogP: 2.4259  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174079  Sterimol/B1: 2.6694  Sterimol/B2: 2.86158  Sterimol/B3: 3.107
  Sterimol/B4: 7.47925  Sterimol/L: 17.4029 
 
 Surface and Volume Properties
  Accessible surface: 538.469  Positive charged surface: 276.434  Negative charged surface: 262.035  Volume: 287.625
  Hydrophobic surface: 410.115  Hydrophilic surface: 128.354
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs01035640
CHEMDIV-ZINC06808154