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PUBCHEM-ZINC04840698

 MMsINC code: MMs03178086
Type: Neutral
Formula: C21H27N3O3S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)NCc1cccnc1)c1c(cc(cc1C)C)C
InChI:   InChI=1/C21H27N3O3S/c1-15-10-16(2)20(17(3)11-15)28(26,27)24-9-5-7-19(14-24)21(25)23-13-18-6-4-8-22-12-18/h4,6,8,10-12,19H,5,7,9,13-14H2,1-3H3,(H,23,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.531 g/mol  logS: -3.08449  SlogP: 2.99036  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0525711  Sterimol/B1: 2.54818  Sterimol/B2: 3.17016  Sterimol/B3: 5.56478
  Sterimol/B4: 6.66118  Sterimol/L: 20.3839 
 
 Surface and Volume Properties
  Accessible surface: 665.387  Positive charged surface: 442.001  Negative charged surface: 223.386  Volume: 379.75
  Hydrophobic surface: 565.408  Hydrophilic surface: 99.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.