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PUBCHEM-ZINC02800293

 MMsINC code: MMs02930184
Type: Neutral
Formula: C22H26N4O5S
SMILES:   S(=O)(=O)(N1CC(CCC1)C(=O)Nc1cc2OC(=O)C=C(c2cc1)C)c1cn(nc1C)C
C
InChI:   InChI=1/C22H26N4O5S/c1-4-25-13-20(15(3)24-25)32(29,30)26-9-5-6-16(12-26)22(28)23-17-7-8-18-14(2)10-21(27)31-19(18)11-17/h7-8,10-11,13,16H,4-6,9,12H2,1-3H3,(H,23,28)/t16-/m1/s1

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Potential Energy
Epot(MMFF94)=92.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.539 g/mol  logS: -4.2909  SlogP: 2.83952  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0676303  Sterimol/B1: 2.56137  Sterimol/B2: 3.8457  Sterimol/B3: 4.63365
  Sterimol/B4: 9.17173  Sterimol/L: 19.1387 
 
 Surface and Volume Properties
  Accessible surface: 708.791  Positive charged surface: 433.471  Negative charged surface: 275.32  Volume: 410.875
  Hydrophobic surface: 510.762  Hydrophilic surface: 198.029
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.