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CHEMBLOCK-ZINC00715059

 MMsINC code: MMs00507739
Type: Neutral
Formula: C20H19N3O3S2
SMILES:   s1c2cc(NC(=O)c3ccccc3OC)ccc2nc1SCC(=O)NC1CC1
InChI:   InChI=1/C20H19N3O3S2/c1-26-16-5-3-2-4-14(16)19(25)22-13-8-9-15-17(10-13)28-20(23-15)27-11-18(24)21-12-6-7-12/h2-5,8-10,12H,6-7,11H2,1H3,(H,21,24)(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.829 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.522 g/mol  logS: -6.43845  SlogP: 3.9279  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116125  Sterimol/B1: 2.43832  Sterimol/B2: 2.89032  Sterimol/B3: 4.06865
  Sterimol/B4: 7.32958  Sterimol/L: 23.0813 
 
 Surface and Volume Properties
  Accessible surface: 710.351  Positive charged surface: 427.376  Negative charged surface: 282.975  Volume: 374.625
  Hydrophobic surface: 521.762  Hydrophilic surface: 188.589
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.