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PUBCHEM-ZINC00948341

 MMsINC code: MMs02744081
Type: Neutral
Formula: C25H25N5O3S
SMILES:   S(=O)(=O)(Nc1nc(cc(n1)C)C)c1ccc(NC(=O)\C(=C/c2ccc(cc2)C(C)C)
\C#N)cc1
InChI:   InChI=1/C25H25N5O3S/c1-16(2)20-7-5-19(6-8-20)14-21(15-26)24(31)29-22-9-11-23(12-10-22)34(32,33)30-25-27-17(3)13-18(4)28-25/h5-14,16H,1-4H3,(H,29,31)(H,27,28,30)/b21-14+

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Potential Energy
Epot(MMFF94)=58.2406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 475.573 g/mol  logS: -7.54523  SlogP: 4.56332  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0389048  Sterimol/B1: 2.2684  Sterimol/B2: 3.41562  Sterimol/B3: 5.77427
  Sterimol/B4: 7.6841  Sterimol/L: 21.7641 
 
 Surface and Volume Properties
  Accessible surface: 764.494  Positive charged surface: 435.052  Negative charged surface: 329.442  Volume: 441.75
  Hydrophobic surface: 528.179  Hydrophilic surface: 236.315
 
 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.