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IBS-ZINC02132990

 MMsINC code: MMs01793360
Type: Neutral
Formula: C22H19N3O3S
SMILES:   S=C1N2C(Cc3c([nH]c4c3cccc4)C2c2cc3OCOc3cc2)C(=O)N1CC
InChI:   InChI=1/C22H19N3O3S/c1-2-24-21(26)16-10-14-13-5-3-4-6-15(13)23-19(14)20(25(16)22(24)29)12-7-8-17-18(9-12)28-11-27-17/h3-9,16,20,23H,2,10-11H2,1H3/t16-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.7764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.478 g/mol  logS: -5.8452  SlogP: 3.45517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.138345  Sterimol/B1: 3.27972  Sterimol/B2: 4.30748  Sterimol/B3: 4.77813
  Sterimol/B4: 10.4179  Sterimol/L: 15.8635 
 
 Surface and Volume Properties
  Accessible surface: 624.869  Positive charged surface: 368.674  Negative charged surface: 250.449  Volume: 366.5
  Hydrophobic surface: 439.774  Hydrophilic surface: 185.095
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.