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ENAMINE-ZINC06566345

 MMsINC code: MMs01675375
Type: Neutral
Formula: C21H20N2O4S
SMILES:   s1c2cc(ccc2nc1-c1ccc(NC(=O)COC(=O)C2OCCC2)cc1)C
InChI:   InChI=1/C21H20N2O4S/c1-13-4-9-16-18(11-13)28-20(23-16)14-5-7-15(8-6-14)22-19(24)12-27-21(25)17-3-2-10-26-17/h4-9,11,17H,2-3,10,12H2,1H3,(H,22,24)/t17-/m0/s1

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Potential Energy
Epot(MMFF94)=102.486 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.467 g/mol  logS: -6.53485  SlogP: 3.93242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00901712  Sterimol/B1: 2.87129  Sterimol/B2: 3.15645  Sterimol/B3: 3.66818
  Sterimol/B4: 6.16922  Sterimol/L: 23.5398 
 
 Surface and Volume Properties
  Accessible surface: 693.825  Positive charged surface: 430.409  Negative charged surface: 263.416  Volume: 365.875
  Hydrophobic surface: 569.219  Hydrophilic surface: 124.606
 
 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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Ions/Tautomers related molecules: no related molecules available.