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PUBCHEM-ZINC06932444

 MMsINC code: MMs03906078
Type: Neutral
Formula: C20H21N3O5S
SMILES:   S1C=2N(C(C(C(OCC=C)=O)=C(N=2)C)c2ccc(OCC(=O)N)cc2)C(=O)C1C
InChI:   InChI=1/C20H21N3O5S/c1-4-9-27-19(26)16-11(2)22-20-23(18(25)12(3)29-20)17(16)13-5-7-14(8-6-13)28-10-15(21)24/h4-8,12,17H,1,9-10H2,2-3H3,(H2,21,24)/t12-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2122 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.47 g/mol  logS: -5.40149  SlogP: 2.024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.201658  Sterimol/B1: 2.51542  Sterimol/B2: 3.11515  Sterimol/B3: 5.88558
  Sterimol/B4: 12.4388  Sterimol/L: 15.3383 
 
 Surface and Volume Properties
  Accessible surface: 652.621  Positive charged surface: 401.666  Negative charged surface: 250.954  Volume: 370.625
  Hydrophobic surface: 355.119  Hydrophilic surface: 297.502
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.