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ENAMINE-ZINC06508858

 MMsINC code: MMs01665217
Type: Neutral
Formula: C24H28N2O2S
SMILES:   S(CC(=O)NC1CCCc2c1cccc2)CC(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C24H28N2O2S/c27-23(25-21-13-5-9-17-7-1-3-11-19(17)21)15-29-16-24(28)26-22-14-6-10-18-8-2-4-12-20(18)22/h1-4,7-8,11-12,21-22H,5-6,9-10,13-16H2,(H,25,27)(H,26,28)/t21-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.566 g/mol  logS: -6.26508  SlogP: 4.29814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0291711  Sterimol/B1: 2.15027  Sterimol/B2: 2.44264  Sterimol/B3: 4.40598
  Sterimol/B4: 7.98504  Sterimol/L: 20.6908 
 
 Surface and Volume Properties
  Accessible surface: 713.696  Positive charged surface: 468.702  Negative charged surface: 244.993  Volume: 402
  Hydrophobic surface: 612.671  Hydrophilic surface: 101.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1
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Ions/Tautomers related molecules: no related molecules available.