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ENAMINE-ZINC03246085

 MMsINC code: MMs01327727
Type: Ionized
Formula: C21H13N2O5S2-
SMILES:   s1cccc1S(=O)(=O)\N=C/1\C=C(Nc2ccc(cc2)C(=O)[O-])C(=O)c2c\1cc
cc2
InChI:   InChI=1/C21H14N2O5S2/c24-20-16-5-2-1-4-15(16)17(23-30(27,28)19-6-3-11-29-19)12-18(20)22-14-9-7-13(8-10-14)21(25)26/h1-12,22H,(H,25,26)/p-1/b23-17+

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Potential Energy
Epot(MMFF94)=94.2573 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.476 g/mol  logS: -6.64229  SlogP: 2.4819  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0341473  Sterimol/B1: 3.03873  Sterimol/B2: 3.34657  Sterimol/B3: 3.61893
  Sterimol/B4: 8.11836  Sterimol/L: 19.8253 
 
 Surface and Volume Properties
  Accessible surface: 658.614  Positive charged surface: 272.787  Negative charged surface: 385.827  Volume: 367.625
  Hydrophobic surface: 464.201  Hydrophilic surface: 194.413
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs01327726
ENAMINE-ZINC03246085