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ASINEX-ZINC00892638

 MMsINC code: MMs00210308
Type: Neutral
Formula: C20H20N4O4S
SMILES:   S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)C(Oc2ccccc2)C)cc1
InChI:   InChI=1/C20H20N4O4S/c1-14-12-13-21-20(22-14)24-29(26,27)18-10-8-16(9-11-18)23-19(25)15(2)28-17-6-4-3-5-7-17/h3-13,15H,1-2H3,(H,23,25)(H,21,22,24)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.5558 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.47 g/mol  logS: -5.23873  SlogP: 2.99182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.047761  Sterimol/B1: 2.49889  Sterimol/B2: 2.51618  Sterimol/B3: 5.62171
  Sterimol/B4: 8.11689  Sterimol/L: 20.6553 
 
 Surface and Volume Properties
  Accessible surface: 681.484  Positive charged surface: 393.678  Negative charged surface: 287.806  Volume: 370.5
  Hydrophobic surface: 512.021  Hydrophilic surface: 169.463
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.