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OTAVA-ZINC06142333

 MMsINC code: MMs02605294
Type: Neutral
Formula: C24H28N2O10S2
SMILES:   s1c(C(OCC)=O)c(C)c(C(OCC)=O)c1NC(=O)C(=O)Nc1sc(C(OCC)=O)c(C)
c1C(OCC)=O
InChI:   InChI=1/C24H28N2O10S2/c1-7-33-21(29)13-11(5)15(23(31)35-9-3)37-19(13)25-17(27)18(28)26-20-14(22(30)34-8-2)12(6)16(38-20)24(32)36-10-4/h7-10H2,1-6H3,(H,25,27)(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.437 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 568.624 g/mol  logS: -6.97596  SlogP: 3.71044  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0243449  Sterimol/B1: 2.41287  Sterimol/B2: 2.51866  Sterimol/B3: 4.86524
  Sterimol/B4: 14.7183  Sterimol/L: 19.8894 
 
 Surface and Volume Properties
  Accessible surface: 934.136  Positive charged surface: 581.197  Negative charged surface: 352.939  Volume: 496.125
  Hydrophobic surface: 636.507  Hydrophilic surface: 297.629
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.