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PUBCHEM-ZINC04654501

 MMsINC code: MMs03147172
Type: Neutral
Formula: C25H24N4O5S
SMILES:   S(=O)(=O)(N(C)c1ccc(OCC)cc1)c1cc2c(NC=C(C(=O)NCc3cccnc3)C2=O
)cc1
InChI:   InChI=1/C25H24N4O5S/c1-3-34-19-8-6-18(7-9-19)29(2)35(32,33)20-10-11-23-21(13-20)24(30)22(16-27-23)25(31)28-15-17-5-4-12-26-14-17/h4-14,16H,3,15H2,1-2H3,(H,27,30)(H,28,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.6578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.556 g/mol  logS: -4.71459  SlogP: 3.3803  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0723679  Sterimol/B1: 2.15398  Sterimol/B2: 3.63635  Sterimol/B3: 4.53375
  Sterimol/B4: 13.1527  Sterimol/L: 15.0144 
 
 Surface and Volume Properties
  Accessible surface: 785.562  Positive charged surface: 505.646  Negative charged surface: 279.916  Volume: 444.25
  Hydrophobic surface: 591.551  Hydrophilic surface: 194.011
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.