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OTAVA-ZINC04110942

 MMsINC code: MMs02582656
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-/m0/s1

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Potential Energy
Epot(MMFF94)=172.737 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: 0.0420008  Sterimol/B1: 2.68962  Sterimol/B2: 5.489  Sterimol/B3: 5.49952
  Sterimol/B4: 5.58307  Sterimol/L: 22.4253 
 
 Surface and Volume Properties
  Accessible surface: 726.081  Positive charged surface: 359.114  Negative charged surface: 366.967  Volume: 416.75
  Hydrophobic surface: 597.452  Hydrophilic surface: 128.629
 
 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.