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CHEMDIV-ZINC06901514

 MMsINC code: MMs01059337
Type: Neutral
Formula: C21H24N4O3S
SMILES:   S(=O)(=O)(N1CCCC1)c1cc2c(n(cc2)C(C(=O)NCc2cccnc2)C)cc1
InChI:   InChI=1/C21H24N4O3S/c1-16(21(26)23-15-17-5-4-9-22-14-17)25-12-8-18-13-19(6-7-20(18)25)29(27,28)24-10-2-3-11-24/h4-9,12-14,16H,2-3,10-11,15H2,1H3,(H,23,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.711 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.514 g/mol  logS: -3.04427  SlogP: 3.0601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0556689  Sterimol/B1: 2.12539  Sterimol/B2: 4.34463  Sterimol/B3: 5.42361
  Sterimol/B4: 6.51686  Sterimol/L: 20.9128 
 
 Surface and Volume Properties
  Accessible surface: 695.439  Positive charged surface: 447.463  Negative charged surface: 241.756  Volume: 385.875
  Hydrophobic surface: 554.002  Hydrophilic surface: 141.437
 
 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.