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IFLAB-ZINC04392479

 MMsINC code: MMs02051416
Type: Neutral
Formula: C21H22N2O3S
SMILES:   s1c(nc(C)c1CCNC(=O)c1ccc(OC)cc1)-c1ccc(OC)cc1
InChI:   InChI=1/C21H22N2O3S/c1-14-19(27-21(23-14)16-6-10-18(26-3)11-7-16)12-13-22-20(24)15-4-8-17(25-2)9-5-15/h4-11H,12-13H2,1-3H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.1352 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.484 g/mol  logS: -5.48274  SlogP: 4.10819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0314846  Sterimol/B1: 2.10865  Sterimol/B2: 3.61376  Sterimol/B3: 4.13889
  Sterimol/B4: 7.29575  Sterimol/L: 23.8323 
 
 Surface and Volume Properties
  Accessible surface: 688.086  Positive charged surface: 452.478  Negative charged surface: 235.608  Volume: 367.75
  Hydrophobic surface: 608.471  Hydrophilic surface: 79.615
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.