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CHEMDIV-ZINC04733658

 MMsINC code: MMs00945926
Type: Neutral
Formula: C20H16ClN3O2S
SMILES:   Clc1sc(cc1)-c1nc2n(c1Nc1cc3OCCOc3cc1)C(=CC=C2)C
InChI:   InChI=1/C20H16ClN3O2S/c1-12-3-2-4-18-23-19(16-7-8-17(21)27-16)20(24(12)18)22-13-5-6-14-15(11-13)26-10-9-25-14/h2-8,11,22H,9-10H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.306 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.886 g/mol  logS: -6.16634  SlogP: 5.6674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128357  Sterimol/B1: 2.58217  Sterimol/B2: 2.85185  Sterimol/B3: 5.25738
  Sterimol/B4: 10.9334  Sterimol/L: 14.8328 
 
 Surface and Volume Properties
  Accessible surface: 613.686  Positive charged surface: 336.193  Negative charged surface: 277.494  Volume: 351.5
  Hydrophobic surface: 566.639  Hydrophilic surface: 47.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.