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NCID-ZINC05028459

 MMsINC code: MMs02429654
Type: Neutral
Formula: C21H29N3O7S
SMILES:   S(=O)(=O)(NC1CCC(=O)N(C(C(=O)NC(C(C)C)C(OC)=O)C)C1=O)c1ccc(c
c1)C
InChI:   InChI=1/C21H29N3O7S/c1-12(2)18(21(28)31-5)22-19(26)14(4)24-17(25)11-10-16(20(24)27)23-32(29,30)15-8-6-13(3)7-9-15/h6-9,12,14,16,18,23H,10-11H2,1-5H3,(H,22,26)/t14-,16+,18+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4257 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 467.543 g/mol  logS: -4.0219  SlogP: 0.49322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0940203  Sterimol/B1: 2.07197  Sterimol/B2: 3.76768  Sterimol/B3: 3.83185
  Sterimol/B4: 10.6534  Sterimol/L: 16.891 
 
 Surface and Volume Properties
  Accessible surface: 708.404  Positive charged surface: 449.637  Negative charged surface: 258.767  Volume: 418.75
  Hydrophobic surface: 497.115  Hydrophilic surface: 211.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.