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CHEMDIV-ZINC02487120

 MMsINC code: MMs00880810
Type: Neutral
Formula: C22H20N2O3S
SMILES:   S1C=2N(C(C(C(OCc3ccccc3)=O)=C(N=2)C)c2ccccc2)C(=O)C1C
InChI:   InChI=1/C22H20N2O3S/c1-14-18(21(26)27-13-16-9-5-3-6-10-16)19(17-11-7-4-8-12-17)24-20(25)15(2)28-22(24)23-14/h3-12,15,19H,13H2,1-2H3/t15-,19+/m1/s1

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Potential Energy
Epot(MMFF94)=67.5564 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.479 g/mol  logS: -6.34422  SlogP: 4.4405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.210664  Sterimol/B1: 2.55152  Sterimol/B2: 2.8762  Sterimol/B3: 7.35516
  Sterimol/B4: 7.77999  Sterimol/L: 15.4498 
 
 Surface and Volume Properties
  Accessible surface: 614.796  Positive charged surface: 351.668  Negative charged surface: 263.128  Volume: 366.375
  Hydrophobic surface: 483.859  Hydrophilic surface: 130.937
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.