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PUBCHEM-ZINC06144075

 MMsINC code: MMs03561951
Type: Neutral
Formula: C26H25N5O4S
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)C=1n2c(nc3c2cccc3)C(=C2C=1CN(CC2)C
(OCC)=O)C#N
InChI:   InChI=1/C26H25N5O4S/c1-4-35-26(32)30-14-13-19-20(15-27)25-28-22-7-5-6-8-23(22)31(25)24(21(19)16-30)17-9-11-18(12-10-17)36(33,34)29(2)3/h5-12H,4,13-14,16H2,1-3H3

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Potential Energy
Epot(MMFF94)=93.4363 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 503.583 g/mol  logS: -5.31897  SlogP: 3.51627  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0627639  Sterimol/B1: 2.84953  Sterimol/B2: 3.66996  Sterimol/B3: 4.71961
  Sterimol/B4: 10.2344  Sterimol/L: 17.9173 
 
 Surface and Volume Properties
  Accessible surface: 752.827  Positive charged surface: 486.497  Negative charged surface: 266.33  Volume: 455
  Hydrophobic surface: 549.413  Hydrophilic surface: 203.414
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.