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CHEMDIV-ZINC06918232

 MMsINC code: MMs01062252
Type: Neutral
Formula: C19H21N3O4S2
SMILES:   S1C2C(N=C1Nc1ccc(cc1)CC(=O)NCCc1occc1)CS(=O)(=O)C2
InChI:   InChI=1/C19H21N3O4S2/c23-18(20-8-7-15-2-1-9-26-15)10-13-3-5-14(6-4-13)21-19-22-16-11-28(24,25)12-17(16)27-19/h1-6,9,16-17H,7-8,10-12H2,(H,20,23)(H,21,22)/t16-,17+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2005 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.526 g/mol  logS: -4.92697  SlogP: 1.86124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407135  Sterimol/B1: 2.14568  Sterimol/B2: 2.87273  Sterimol/B3: 5.38585
  Sterimol/B4: 5.72402  Sterimol/L: 22.5085 
 
 Surface and Volume Properties
  Accessible surface: 695.519  Positive charged surface: 407.046  Negative charged surface: 288.473  Volume: 363.875
  Hydrophobic surface: 496.243  Hydrophilic surface: 199.276
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.