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ENAMINE-ZINC02658880

 MMsINC code: MMs01280840
Type: Neutral
Formula: C22H20N2O3S
SMILES:   S1(=O)(=O)N(c2c3c(ccc2)cccc13)CC(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C22H20N2O3S/c25-21(23-18-11-3-7-15-6-1-2-10-17(15)18)14-24-19-12-4-8-16-9-5-13-20(22(16)19)28(24,26)27/h1-2,4-6,8-10,12-13,18H,3,7,11,14H2,(H,23,25)/t18-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.967 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.479 g/mol  logS: -6.19601  SlogP: 3.63777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554066  Sterimol/B1: 2.54828  Sterimol/B2: 3.00973  Sterimol/B3: 4.05263
  Sterimol/B4: 8.12  Sterimol/L: 16.5311 
 
 Surface and Volume Properties
  Accessible surface: 604.14  Positive charged surface: 330.662  Negative charged surface: 262.661  Volume: 356.375
  Hydrophobic surface: 502.903  Hydrophilic surface: 101.237
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.