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CHEMDIV-ZINC03188722

 MMsINC code: MMs00910213
Type: Neutral
Formula: C20H19N3O4S
SMILES:   S1(=O)(=O)NC(=Nc2c1cccc2)C=1C(=O)N(c2c(cccc2)C=1O)CCCC
InChI:   InChI=1/C20H19N3O4S/c1-2-3-12-23-15-10-6-4-8-13(15)18(24)17(20(23)25)19-21-14-9-5-7-11-16(14)28(26,27)22-19/h4-11,24H,2-3,12H2,1H3,(H,21,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.5433 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.455 g/mol  logS: -5.32972  SlogP: 3.1245  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101788  Sterimol/B1: 2.21823  Sterimol/B2: 2.93013  Sterimol/B3: 6.13801
  Sterimol/B4: 9.81429  Sterimol/L: 16.1225 
 
 Surface and Volume Properties
  Accessible surface: 630.248  Positive charged surface: 358.064  Negative charged surface: 272.184  Volume: 351
  Hydrophobic surface: 459.767  Hydrophilic surface: 170.481
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.