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PUBCHEM-ZINC06023266

 MMsINC code: MMs03498519
Type: Neutral
Formula: C23H24N4O5S
SMILES:   S(=O)(=O)(N)c1ccc(N2C3=C(C(C(C(OCC)=O)=C2N)c2cccnc2)C(=O)CCC
3)cc1
InChI:   InChI=1/C23H24N4O5S/c1-2-32-23(29)21-19(14-5-4-12-26-13-14)20-17(6-3-7-18(20)28)27(22(21)24)15-8-10-16(11-9-15)33(25,30)31/h4-5,8-13,19H,2-3,6-7,24H2,1H3,(H2,25,30,31)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.7061 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.534 g/mol  logS: -4.22395  SlogP: 2.0733  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.179273  Sterimol/B1: 2.55051  Sterimol/B2: 3.3568  Sterimol/B3: 6.8626
  Sterimol/B4: 8.87127  Sterimol/L: 17.0461 
 
 Surface and Volume Properties
  Accessible surface: 694.605  Positive charged surface: 448.361  Negative charged surface: 246.245  Volume: 411.875
  Hydrophobic surface: 432.034  Hydrophilic surface: 262.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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: 0
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Ions/Tautomers related molecules


MMs03498520
PUBCHEM-ZINC06023266