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ENAMINE-ZINC05981043

 MMsINC code: MMs01649483
Type: Neutral
Formula: C20H21N3O3S
SMILES:   S(=O)(=O)(N(C)C)c1cc(NC(=O)c2cc(nc3c2cccc3)C)c(cc1)C
InChI:   InChI=1/C20H21N3O3S/c1-13-9-10-15(27(25,26)23(3)4)12-19(13)22-20(24)17-11-14(2)21-18-8-6-5-7-16(17)18/h5-12H,1-4H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=91.5948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -4.33083  SlogP: 3.35424  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0396127  Sterimol/B1: 2.17841  Sterimol/B2: 2.23653  Sterimol/B3: 5.00535
  Sterimol/B4: 9.91209  Sterimol/L: 15.8127 
 
 Surface and Volume Properties
  Accessible surface: 630.508  Positive charged surface: 387.003  Negative charged surface: 238.113  Volume: 356.125
  Hydrophobic surface: 538.784  Hydrophilic surface: 91.724
 
 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.