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PUBCHEM-ZINC04465234

 MMsINC code: MMs03122898
Type: Neutral
Formula: C22H21N5O3S
SMILES:   S=C(Nc1n(ncc1C(=O)N)-c1cc(ccc1)C)NC(=O)\C=C/c1ccc(OC)cc1
InChI:   InChI=1/C22H21N5O3S/c1-14-4-3-5-16(12-14)27-21(18(13-24-27)20(23)29)26-22(31)25-19(28)11-8-15-6-9-17(30-2)10-7-15/h3-13H,1-2H3,(H2,23,29)(H2,25,26,28,31)/b11-8-

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Potential Energy
Epot(MMFF94)=194.549 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.508 g/mol  logS: -6.56577  SlogP: 2.81462  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.28622  Sterimol/B1: 2.38185  Sterimol/B2: 4.94836  Sterimol/B3: 5.83621
  Sterimol/B4: 11.1094  Sterimol/L: 14.1538 
 
 Surface and Volume Properties
  Accessible surface: 696.642  Positive charged surface: 455.205  Negative charged surface: 241.437  Volume: 398
  Hydrophobic surface: 512.097  Hydrophilic surface: 184.545
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.