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PUBCHEM-ZINC03840228

 MMsINC code: MMs03077691
Type: Neutral
Formula: C23H23N3O5S
SMILES:   s1cccc1CC(NC(=O)C=1CC(O)C(O)C(Oc2cc3c(cc2)ccnc3)C=1)C(=O)N
InChI:   InChI=1/C23H23N3O5S/c24-22(29)18(11-17-2-1-7-32-17)26-23(30)14-9-19(27)21(28)20(10-14)31-16-4-3-13-5-6-25-12-15(13)8-16/h1-8,10,12,18-21,27-28H,9,11H2,(H2,24,29)(H,26,30)/t18-,19+,20+,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.335 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 453.519 g/mol  logS: -4.28326  SlogP: 1.30837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.144938  Sterimol/B1: 3.39132  Sterimol/B2: 4.89805  Sterimol/B3: 6.51342
  Sterimol/B4: 7.30517  Sterimol/L: 17.5898 
 
 Surface and Volume Properties
  Accessible surface: 708.492  Positive charged surface: 421.478  Negative charged surface: 277.149  Volume: 405.125
  Hydrophobic surface: 473.11  Hydrophilic surface: 235.382
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.