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CHEMDIV-ZINC00987120

 MMsINC code: MMs00860950
Type: Neutral
Formula: C23H24N6O5S
SMILES:   S(=O)(=O)(NCCc1ccccc1)c1ccc(NC(=O)Cn2c3c(nc2)N(C)C(=O)N(C)C3
=O)cc1
InChI:   InChI=1/C23H24N6O5S/c1-27-21-20(22(31)28(2)23(27)32)29(15-24-21)14-19(30)26-17-8-10-18(11-9-17)35(33,34)25-13-12-16-6-4-3-5-7-16/h3-11,15,25H,12-14H2,1-2H3,(H,26,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=31.1898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 496.548 g/mol  logS: -4.35211  SlogP: 1.95097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0596911  Sterimol/B1: 2.27651  Sterimol/B2: 4.88036  Sterimol/B3: 5.47607
  Sterimol/B4: 6.40782  Sterimol/L: 22.1335 
 
 Surface and Volume Properties
  Accessible surface: 788.872  Positive charged surface: 515.13  Negative charged surface: 273.741  Volume: 439.375
  Hydrophobic surface: 580.768  Hydrophilic surface: 208.104
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.