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CHEMDIV-ZINC03018109

 MMsINC code: MMs00902532
Type: Neutral
Formula: C21H23N3O3S
SMILES:   s1c2CCCCc2c2c1N=C(N(CC(=O)Nc1ccc(OCC)cc1)C2=O)C
InChI:   InChI=1/C21H23N3O3S/c1-3-27-15-10-8-14(9-11-15)23-18(25)12-24-13(2)22-20-19(21(24)26)16-6-4-5-7-17(16)28-20/h8-11H,3-7,12H2,1-2H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.7668 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -5.52066  SlogP: 4.16994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469549  Sterimol/B1: 2.63304  Sterimol/B2: 3.44278  Sterimol/B3: 4.55959
  Sterimol/B4: 8.33213  Sterimol/L: 20.0777 
 
 Surface and Volume Properties
  Accessible surface: 671.172  Positive charged surface: 442.608  Negative charged surface: 228.564  Volume: 371.625
  Hydrophobic surface: 560.125  Hydrophilic surface: 111.047
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.