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CHEMDIV-ZINC06874898

 MMsINC code: MMs01050515
Type: Neutral
Formula: C19H21N3O4S
SMILES:   S(=O)(=O)(CCC(N1Cc2c(cccc2)C1=O)C(=O)NCc1cccnc1)C
InChI:   InChI=1/C19H21N3O4S/c1-27(25,26)10-8-17(18(23)21-12-14-5-4-9-20-11-14)22-13-15-6-2-3-7-16(15)19(22)24/h2-7,9,11,17H,8,10,12-13H2,1H3,(H,21,23)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.3306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.46 g/mol  logS: -2.54269  SlogP: 1.6899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910432  Sterimol/B1: 2.46365  Sterimol/B2: 3.47833  Sterimol/B3: 4.30163
  Sterimol/B4: 9.29359  Sterimol/L: 17.9343 
 
 Surface and Volume Properties
  Accessible surface: 650.043  Positive charged surface: 393.837  Negative charged surface: 256.207  Volume: 353.375
  Hydrophobic surface: 502.056  Hydrophilic surface: 147.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.