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PUBCHEM-ZINC00662927

 MMsINC code: MMs02722704
Type: Neutral
Formula: C25H27N3O3S
SMILES:   S(=O)(=O)(N\N=C(/C)\c1cc(NC(=O)c2ccc(cc2)C(C)(C)C)ccc1)c1ccc
cc1
InChI:   InChI=1/C25H27N3O3S/c1-18(27-28-32(30,31)23-11-6-5-7-12-23)20-9-8-10-22(17-20)26-24(29)19-13-15-21(16-14-19)25(2,3)4/h5-17,28H,1-4H3,(H,26,29)/b27-18-

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Potential Energy
Epot(MMFF94)=165.914 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.575 g/mol  logS: -7.80837  SlogP: 4.9389  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0332369  Sterimol/B1: 2.16257  Sterimol/B2: 2.32102  Sterimol/B3: 5.84757
  Sterimol/B4: 7.19095  Sterimol/L: 22.3125 
 
 Surface and Volume Properties
  Accessible surface: 754.507  Positive charged surface: 412.123  Negative charged surface: 342.383  Volume: 430.875
  Hydrophobic surface: 584.55  Hydrophilic surface: 169.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.