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NIH-ZINC00670431

 MMsINC code: MMs02522184
Type: Neutral
Formula: C20H16N2O4S
SMILES:   S\1C=2N(C(C(C(OC)=O)=C(N=2)C)c2ccccc2)C(=O)/C/1=C\c1ccoc1
InChI:   InChI=1/C20H16N2O4S/c1-12-16(19(24)25-2)17(14-6-4-3-5-7-14)22-18(23)15(27-20(22)21-12)10-13-8-9-26-11-13/h3-11,17H,1-2H3/b15-10-/t17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0311 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.424 g/mol  logS: -5.59132  SlogP: 3.8493  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0836704  Sterimol/B1: 2.13966  Sterimol/B2: 3.791  Sterimol/B3: 3.98477
  Sterimol/B4: 9.27014  Sterimol/L: 16.3689 
 
 Surface and Volume Properties
  Accessible surface: 590.954  Positive charged surface: 325.342  Negative charged surface: 265.611  Volume: 338.875
  Hydrophobic surface: 485.246  Hydrophilic surface: 105.708
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Ions/Tautomers related molecules: no related molecules available.