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OTAVA-ZINC04110936

 MMsINC code: MMs02582654
Type: Neutral
Formula: C24H19ClN2O5S
SMILES:   Clc1ccc(N2OC3C(C2c2sccc2)C(=O)N(C3=O)c2ccc(cc2)C(OCC)=O)cc1
InChI:   InChI=1/C24H19ClN2O5S/c1-2-31-24(30)14-5-9-16(10-6-14)26-22(28)19-20(18-4-3-13-33-18)27(32-21(19)23(26)29)17-11-7-15(25)8-12-17/h3-13,19-21H,2H2,1H3/t19-,20+,21+/m1/s1

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Potential Energy
Epot(MMFF94)=166.016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 482.944 g/mol  logS: -6.67962  SlogP: 4.7248  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.08876  Sterimol/B1: 4.58069  Sterimol/B2: 4.59695  Sterimol/B3: 5.27504
  Sterimol/B4: 5.9438  Sterimol/L: 21.5879 
 
 Surface and Volume Properties
  Accessible surface: 723.606  Positive charged surface: 379.691  Negative charged surface: 343.915  Volume: 416
  Hydrophobic surface: 596.479  Hydrophilic surface: 127.127
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.