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ASINEX-ZINC00920878

 MMsINC code: MMs00220972
Type: Neutral
Formula: C21H20ClN3O2S
SMILES:   Clc1cc(NC(=O)c2c3CCCc3sc2NCc2ccncc2)c(OC)cc1
InChI:   InChI=1/C21H20ClN3O2S/c1-27-17-6-5-14(22)11-16(17)25-20(26)19-15-3-2-4-18(15)28-21(19)24-12-13-7-9-23-10-8-13/h5-11,24H,2-4,12H2,1H3,(H,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=115.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.929 g/mol  logS: -4.98436  SlogP: 5.42454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.167664  Sterimol/B1: 2.32384  Sterimol/B2: 4.09592  Sterimol/B3: 7.35515
  Sterimol/B4: 10.0183  Sterimol/L: 14.3457 
 
 Surface and Volume Properties
  Accessible surface: 693.841  Positive charged surface: 454.549  Negative charged surface: 239.292  Volume: 377.875
  Hydrophobic surface: 631.267  Hydrophilic surface: 62.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.