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OTAVA-ZINC00958757

 MMsINC code: MMs02558405
Type: Neutral
Formula: C24H23FN2O4S2
SMILES:   s1cc(-c2ccc(cc2)C)c(C(OCC)=O)c1NC(=O)CSCC(=O)Nc1ccc(F)cc1
InChI:   InChI=1/C24H23FN2O4S2/c1-3-31-24(30)22-19(16-6-4-15(2)5-7-16)12-33-23(22)27-21(29)14-32-13-20(28)26-18-10-8-17(25)9-11-18/h4-12H,3,13-14H2,1-2H3,(H,26,28)(H,27,29)

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Potential Energy
Epot(MMFF94)=130.229 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 486.588 g/mol  logS: -8.44451  SlogP: 5.34972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0209099  Sterimol/B1: 2.09289  Sterimol/B2: 2.49965  Sterimol/B3: 5.02851
  Sterimol/B4: 9.09037  Sterimol/L: 25.2021 
 
 Surface and Volume Properties
  Accessible surface: 809.688  Positive charged surface: 455.206  Negative charged surface: 354.481  Volume: 438.125
  Hydrophobic surface: 652.527  Hydrophilic surface: 157.161
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.