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ENAMINE-ZINC03518232

 MMsINC code: MMs01487423
Type: Tautomer
Formula: C20H22ClN3O3S
SMILES:   Clc1cc(NC(=O)C(Sc2nc3c(n2CCOC)cccc3)C)c(OC)cc1
InChI:   InChI=1/C20H22ClN3O3S/c1-13(19(25)22-16-12-14(21)8-9-18(16)27-3)28-20-23-15-6-4-5-7-17(15)24(20)10-11-26-2/h4-9,12-13H,10-11H2,1-3H3,(H,22,25)/t13-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.4122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.933 g/mol  logS: -6.57268  SlogP: 4.7304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100499  Sterimol/B1: 3.42116  Sterimol/B2: 3.9019  Sterimol/B3: 6.89347
  Sterimol/B4: 8.90306  Sterimol/L: 17.9201 
 
 Surface and Volume Properties
  Accessible surface: 712.955  Positive charged surface: 454.34  Negative charged surface: 258.615  Volume: 385.875
  Hydrophobic surface: 608.845  Hydrophilic surface: 104.11
 
 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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Parent related molecule:


MMs01487422
ENAMINE-ZINC03518232