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CHEMDIV-ZINC06918264

 MMsINC code: MMs01062267
Type: Neutral
Formula: C18H19N3O4S2
SMILES:   S1C2C(N=C1Nc1cc(ccc1)C(=O)NCCc1occc1)CS(=O)(=O)C2
InChI:   InChI=1/C18H19N3O4S2/c22-17(19-7-6-14-5-2-8-25-14)12-3-1-4-13(9-12)20-18-21-15-10-27(23,24)11-16(15)26-18/h1-5,8-9,15-16H,6-7,10-11H2,(H,19,22)(H,20,21)/t15-,16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.499 g/mol  logS: -4.8655  SlogP: 1.93237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315983  Sterimol/B1: 2.42857  Sterimol/B2: 2.79735  Sterimol/B3: 3.90831
  Sterimol/B4: 9.49605  Sterimol/L: 18.9908 
 
 Surface and Volume Properties
  Accessible surface: 656.595  Positive charged surface: 356.581  Negative charged surface: 300.014  Volume: 347.625
  Hydrophobic surface: 463.167  Hydrophilic surface: 193.428
 
 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.