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CHEMDIV-ZINC00911786

 MMsINC code: MMs00859143
Type: Neutral
Formula: C20H19N3O3S
SMILES:   s1ccnc1NC(=O)C=1C(=O)N(C2=C(CCCC2)C=1O)Cc1ccccc1
InChI:   InChI=1/C20H19N3O3S/c24-17-14-8-4-5-9-15(14)23(12-13-6-2-1-3-7-13)19(26)16(17)18(25)22-20-21-10-11-27-20/h1-3,6-7,10-11,24H,4-5,8-9,12H2,(H,21,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=80.9868 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.456 g/mol  logS: -4.44178  SlogP: 4.0306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0800282  Sterimol/B1: 2.1756  Sterimol/B2: 2.78508  Sterimol/B3: 4.97817
  Sterimol/B4: 9.58608  Sterimol/L: 16.4508 
 
 Surface and Volume Properties
  Accessible surface: 606.793  Positive charged surface: 360.743  Negative charged surface: 246.05  Volume: 343
  Hydrophobic surface: 481.151  Hydrophilic surface: 125.642
 
 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.