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IBS-ZINC02427259

 MMsINC code: MMs01860582
Type: Neutral
Formula: C20H23N3O2S
SMILES:   S(=O)(=O)(N1CC(CCC1)C)c1cc(ccc1)-c1nc2n(c1)C=CC=C2C
InChI:   InChI=1/C20H23N3O2S/c1-15-6-4-11-23(13-15)26(24,25)18-9-3-8-17(12-18)19-14-22-10-5-7-16(2)20(22)21-19/h3,5,7-10,12,14-15H,4,6,11,13H2,1-2H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.6507 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.489 g/mol  logS: -3.89733  SlogP: 3.8583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442157  Sterimol/B1: 2.24565  Sterimol/B2: 3.78132  Sterimol/B3: 3.97231
  Sterimol/B4: 8.97571  Sterimol/L: 18.3056 
 
 Surface and Volume Properties
  Accessible surface: 634.435  Positive charged surface: 384.61  Negative charged surface: 249.825  Volume: 351.5
  Hydrophobic surface: 538.486  Hydrophilic surface: 95.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.