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ENAMINE-ZINC04985330

 MMsINC code: MMs01572329
Type: Ionized
Formula: C15H8N2O6S-2
SMILES:   S(=O)([O-])(=[NH])c1cc(N2C(=O)c3c(ccc(c3)C(=O)[O-])C2=O)ccc1
InChI:   InChI=1/C15H10N2O6S/c16-24(22,23)10-3-1-2-9(7-10)17-13(18)11-5-4-8(15(20)21)6-12(11)14(17)19/h1-7H,(H3,16,20,21,22,23)/p-2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.1824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.303 g/mol  logS: -4.23944  SlogP: -0.1777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0138505  Sterimol/B1: 2.52078  Sterimol/B2: 3.10463  Sterimol/B3: 3.15263
  Sterimol/B4: 6.56002  Sterimol/L: 16.6628 
 
 Surface and Volume Properties
  Accessible surface: 515.057  Positive charged surface: 192.349  Negative charged surface: 322.709  Volume: 272.625
  Hydrophobic surface: 250.257  Hydrophilic surface: 264.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 5  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:


MMs01572328
ENAMINE-ZINC04985330