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CHEMBLOCK-ZINC03625000

 MMsINC code: MMs00538831
Type: Neutral
Formula: C20H21N3O3S
SMILES:   S(CCC(NC(=O)c1ccccc1)C(OCc1[nH]c2c(n1)cccc2)=O)C
InChI:   InChI=1/C20H21N3O3S/c1-27-12-11-17(23-19(24)14-7-3-2-4-8-14)20(25)26-13-18-21-15-9-5-6-10-16(15)22-18/h2-10,17H,11-13H2,1H3,(H,21,22)(H,23,24)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.472 g/mol  logS: -5.15225  SlogP: 3.4242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0273324  Sterimol/B1: 2.40559  Sterimol/B2: 2.8288  Sterimol/B3: 4.07511
  Sterimol/B4: 9.56082  Sterimol/L: 20.3502 
 
 Surface and Volume Properties
  Accessible surface: 685.513  Positive charged surface: 390.626  Negative charged surface: 294.887  Volume: 361.625
  Hydrophobic surface: 544.753  Hydrophilic surface: 140.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.