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ASINEX-ZINC00791204

 MMsINC code: MMs00164923
Type: Neutral
Formula: C21H23N3O4S
SMILES:   s1c2N=CN(C(C(OC(CC)C)=O)C)C(=O)c2c(C)c1C(=O)Nc1ccccc1
InChI:   InChI=1/C21H23N3O4S/c1-5-12(2)28-21(27)14(4)24-11-22-19-16(20(24)26)13(3)17(29-19)18(25)23-15-9-7-6-8-10-15/h6-12,14H,5H2,1-4H3,(H,23,25)/t12-,14-/m0/s1

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Potential Energy
Epot(MMFF94)=80.0621 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.498 g/mol  logS: -5.8217  SlogP: 4.15462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0386073  Sterimol/B1: 2.83198  Sterimol/B2: 3.00104  Sterimol/B3: 4.56512
  Sterimol/B4: 5.40113  Sterimol/L: 22.0212 
 
 Surface and Volume Properties
  Accessible surface: 682.294  Positive charged surface: 399.258  Negative charged surface: 283.036  Volume: 385.375
  Hydrophobic surface: 518.128  Hydrophilic surface: 164.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.