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NIH-ZINC04388435

 MMsINC code: MMs02534977
Type: Neutral
Formula: C23H30FN3O6S
SMILES:   S(=O)(=O)(NCC(=O)N(Cc1occc1)C(C(C)C)C(=O)NCC1OCCC1)c1ccc(F)c
c1
InChI:   InChI=1/C23H30FN3O6S/c1-16(2)22(23(29)25-13-18-5-3-11-32-18)27(15-19-6-4-12-33-19)21(28)14-26-34(30,31)20-9-7-17(24)8-10-20/h4,6-10,12,16,18,22,26H,3,5,11,13-15H2,1-2H3,(H,25,29)/t18-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.737 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.572 g/mol  logS: -4.70223  SlogP: 2.312  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616759  Sterimol/B1: 3.02307  Sterimol/B2: 4.07808  Sterimol/B3: 4.82177
  Sterimol/B4: 7.85347  Sterimol/L: 20.498 
 
 Surface and Volume Properties
  Accessible surface: 738.365  Positive charged surface: 440.483  Negative charged surface: 297.883  Volume: 444.125
  Hydrophobic surface: 559.735  Hydrophilic surface: 178.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.