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CHEMBRIDGE-ZINC03002036

 MMsINC code: MMs00750430
Type: Neutral
Formula: C24H23N3O3S2
SMILES:   s1c2N=C(SCC(=O)NCCOc3ccccc3)N(C(=O)c2c(C)c1C)c1ccccc1
InChI:   InChI=1/C24H23N3O3S2/c1-16-17(2)32-22-21(16)23(29)27(18-9-5-3-6-10-18)24(26-22)31-15-20(28)25-13-14-30-19-11-7-4-8-12-19/h3-12H,13-15H2,1-2H3,(H,25,28)

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Potential Energy
Epot(MMFF94)=109.356 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 465.598 g/mol  logS: -7.41332  SlogP: 4.94124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0388358  Sterimol/B1: 3.42352  Sterimol/B2: 4.03435  Sterimol/B3: 4.60574
  Sterimol/B4: 10.057  Sterimol/L: 19.5612 
 
 Surface and Volume Properties
  Accessible surface: 775.418  Positive charged surface: 453.389  Negative charged surface: 322.029  Volume: 427.75
  Hydrophobic surface: 676.339  Hydrophilic surface: 99.079
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.