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CHEMBRIDGE-ZINC00957801

 MMsINC code: MMs00648750
Type: Neutral
Formula: C20H21N3O4S
SMILES:   s1c2CCCCc2c2c1N=CN(CC(=O)Nc1cc(OC)ccc1OC)C2=O
InChI:   InChI=1/C20H21N3O4S/c1-26-12-7-8-15(27-2)14(9-12)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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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.678 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: 0.0540572  Sterimol/B1: 2.4415  Sterimol/B2: 3.85889  Sterimol/B3: 4.46235
  Sterimol/B4: 8.9964  Sterimol/L: 17.6473 
 
 Surface and Volume Properties
  Accessible surface: 653.204  Positive charged surface: 480.214  Negative charged surface: 172.99  Volume: 360.875
  Hydrophobic surface: 539.296  Hydrophilic surface: 113.908
 
 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.