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CHEMDIV-ZINC05985699

 MMsINC code: MMs00997790
Type: Neutral
Formula: C20H23N3O4S
SMILES:   S1(=O)(=O)NC(=Nc2c1cccc2)CC(CC(=O)NCc1ccc(OC)cc1)C
InChI:   InChI=1/C20H23N3O4S/c1-14(12-20(24)21-13-15-7-9-16(27-2)10-8-15)11-19-22-17-5-3-4-6-18(17)28(25,26)23-19/h3-10,14H,11-13H2,1-2H3,(H,21,24)(H,22,23)/t14-/m1/s1

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Potential Energy
Epot(MMFF94)=37.7523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.487 g/mol  logS: -4.55487  SlogP: 3.0162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324821  Sterimol/B1: 2.21237  Sterimol/B2: 4.348  Sterimol/B3: 5.09189
  Sterimol/B4: 5.32478  Sterimol/L: 21.9044 
 
 Surface and Volume Properties
  Accessible surface: 674.815  Positive charged surface: 421.081  Negative charged surface: 253.734  Volume: 365.5
  Hydrophobic surface: 503.691  Hydrophilic surface: 171.124
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.