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CHEMDIV-ZINC05556187

 MMsINC code: MMs00996681
Type: Neutral
Formula: C20H21N3O4S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)Nc1cc(OC)c(OC)cc1)C2=O
InChI:   InChI=1/C20H21N3O4S/c1-26-14-8-7-12(9-15(14)27-2)22-17(24)10-23-11-21-19-18(20(23)25)13-5-3-4-6-16(13)28-19/h7-9,11H,3-6,10H2,1-2H3,(H,22,24)

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Potential Energy
Epot(MMFF94)=91.1333 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.471 g/mol  logS: -5.13275  SlogP: 3.39834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.045673  Sterimol/B1: 2.13966  Sterimol/B2: 3.81365  Sterimol/B3: 4.2285
  Sterimol/B4: 8.59113  Sterimol/L: 18.9217 
 
 Surface and Volume Properties
  Accessible surface: 663.691  Positive charged surface: 482.942  Negative charged surface: 180.749  Volume: 359.5
  Hydrophobic surface: 543.277  Hydrophilic surface: 120.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.