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ASINEX-ZINC00830719

 MMsINC code: MMs00185263
Type: Neutral
Formula: C26H26N4O4S
SMILES:   S(=O)(=O)(Nc1ccc(OCC)cc1)c1ccc(N\C=C\2/C(=NN(C/2=O)c2ccc(cc2
)C)C)cc1
InChI:   InChI=1/C26H26N4O4S/c1-4-34-23-13-7-21(8-14-23)29-35(32,33)24-15-9-20(10-16-24)27-17-25-19(3)28-30(26(25)31)22-11-5-18(2)6-12-22/h5-17,27,29H,4H2,1-3H3/b25-17+

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Potential Energy
Epot(MMFF94)=144.07 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.584 g/mol  logS: -6.56153  SlogP: 4.91302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0423777  Sterimol/B1: 2.02311  Sterimol/B2: 4.04552  Sterimol/B3: 4.7907
  Sterimol/B4: 11.0546  Sterimol/L: 22.4003 
 
 Surface and Volume Properties
  Accessible surface: 803.559  Positive charged surface: 460.341  Negative charged surface: 343.218  Volume: 454.125
  Hydrophobic surface: 637.819  Hydrophilic surface: 165.74
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.