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ENAMINE-ZINC06589575

 MMsINC code: MMs01680659
Type: Neutral
Formula: C24H24N2O3S
SMILES:   S(CC(=O)NCc1occc1)c1ccccc1C(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C24H24N2O3S/c27-23(25-15-18-9-6-14-29-18)16-30-22-13-4-3-11-20(22)24(28)26-21-12-5-8-17-7-1-2-10-19(17)21/h1-4,6-7,9-11,13-14,21H,5,8,12,15-16H2,(H,25,27)(H,26,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.075 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.533 g/mol  logS: -6.91321  SlogP: 4.85737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0595418  Sterimol/B1: 2.15828  Sterimol/B2: 2.30835  Sterimol/B3: 6.26434
  Sterimol/B4: 9.39267  Sterimol/L: 20.7091 
 
 Surface and Volume Properties
  Accessible surface: 725.229  Positive charged surface: 419.335  Negative charged surface: 305.894  Volume: 398.625
  Hydrophobic surface: 615.297  Hydrophilic surface: 109.932
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.