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PUBCHEM-ZINC01051366

 MMsINC code: MMs02761304
Type: Neutral
Formula: C26H29N3O4S
SMILES:   S(=O)(=O)(N(C(C(=O)Nc1ccccc1C(=O)NCc1ccccc1)C)c1cc(C)c(cc1)C
)C
InChI:   InChI=1/C26H29N3O4S/c1-18-14-15-22(16-19(18)2)29(34(4,32)33)20(3)25(30)28-24-13-9-8-12-23(24)26(31)27-17-21-10-6-5-7-11-21/h5-16,20H,17H2,1-4H3,(H,27,31)(H,28,30)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.261 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 479.601 g/mol  logS: -6.48395  SlogP: 4.29304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0839924  Sterimol/B1: 3.92854  Sterimol/B2: 3.9311  Sterimol/B3: 4.87919
  Sterimol/B4: 8.19911  Sterimol/L: 20.8989 
 
 Surface and Volume Properties
  Accessible surface: 770.071  Positive charged surface: 442.168  Negative charged surface: 327.903  Volume: 453.875
  Hydrophobic surface: 648.559  Hydrophilic surface: 121.512
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.