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NCID-ZINC06041239

 MMsINC code: MMs02519443
Type: Neutral
Formula: C20H19N3O6S
SMILES:   S(=O)(=O)(N(CCO)CCO)c1cc\2c(NC(=O)/C/2=C\2/Nc3c(cccc3)C/2=O)
cc1
InChI:   InChI=1/C20H19N3O6S/c24-9-7-23(8-10-25)30(28,29)12-5-6-16-14(11-12)17(20(27)22-16)18-19(26)13-3-1-2-4-15(13)21-18/h1-6,11,21,24-25H,7-10H2,(H,22,27)/b18-17-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.453 g/mol  logS: -3.84336  SlogP: 0.6335  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0739942  Sterimol/B1: 2.48205  Sterimol/B2: 3.47526  Sterimol/B3: 5.164
  Sterimol/B4: 9.14189  Sterimol/L: 17.153 
 
 Surface and Volume Properties
  Accessible surface: 633.441  Positive charged surface: 407.983  Negative charged surface: 225.458  Volume: 366.25
  Hydrophobic surface: 389.599  Hydrophilic surface: 243.842
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.