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COMGENEX-ZINC04706460

 MMsINC code: MMs01153126
Type: Neutral
Formula: C21H23N3O4S
SMILES:   s1cc(nc1CN(CCOC)C(=O)Nc1c2c(ccc1)cccc2)C(OCC)=O
InChI:   InChI=1/C21H23N3O4S/c1-3-28-20(25)18-14-29-19(22-18)13-24(11-12-27-2)21(26)23-17-10-6-8-15-7-4-5-9-16(15)17/h4-10,14H,3,11-13H2,1-2H3,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.2216 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.498 g/mol  logS: -4.67393  SlogP: 4.4199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.164  Sterimol/B1: 3.50098  Sterimol/B2: 3.57112  Sterimol/B3: 5.99973
  Sterimol/B4: 8.59488  Sterimol/L: 14.764 
 
 Surface and Volume Properties
  Accessible surface: 710.624  Positive charged surface: 458.797  Negative charged surface: 241.485  Volume: 386.25
  Hydrophobic surface: 615.336  Hydrophilic surface: 95.288
 
 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.