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CHEMDIV-ZINC06919496

 MMsINC code: MMs01062885
Type: Neutral
Formula: C21H17N3O4S
SMILES:   S(=O)(=O)(Nc1cc(ccc1)C)c1cc(ccc1N1C(=O)c2c(nccc2)C1=O)C
InChI:   InChI=1/C21H17N3O4S/c1-13-5-3-6-15(11-13)23-29(27,28)18-12-14(2)8-9-17(18)24-20(25)16-7-4-10-22-19(16)21(24)26/h3-12,23H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=107.162 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.45 g/mol  logS: -5.26305  SlogP: 3.29984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20571  Sterimol/B1: 2.25233  Sterimol/B2: 2.48353  Sterimol/B3: 6.46531
  Sterimol/B4: 9.80558  Sterimol/L: 14.2111 
 
 Surface and Volume Properties
  Accessible surface: 604.391  Positive charged surface: 336.29  Negative charged surface: 268.101  Volume: 359.5
  Hydrophobic surface: 475.308  Hydrophilic surface: 129.083
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.