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CHEMDIV-ZINC06819808

 MMsINC code: MMs01043284
Type: Neutral
Formula: C19H17N3O4S
SMILES:   s1ccc(NC(=O)Cn2ncc3c2-c2cc(ccc2OC3)C)c1C(OC)=O
InChI:   InChI=1/C19H17N3O4S/c1-11-3-4-15-13(7-11)17-12(10-26-15)8-20-22(17)9-16(23)21-14-5-6-27-18(14)19(24)25-2/h3-8H,9-10H2,1-2H3,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.041 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.428 g/mol  logS: -4.94164  SlogP: 3.77052  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126037  Sterimol/B1: 2.32228  Sterimol/B2: 3.3191  Sterimol/B3: 5.92867
  Sterimol/B4: 9.24013  Sterimol/L: 16.6158 
 
 Surface and Volume Properties
  Accessible surface: 623.573  Positive charged surface: 394.613  Negative charged surface: 228.961  Volume: 338
  Hydrophobic surface: 515.471  Hydrophilic surface: 108.102
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.