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CHEMDIV-ZINC03048009

 MMsINC code: MMs00907998
Type: Neutral
Formula: C23H26N2O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1cc2c(oc(C(=O)Nc3ccc(cc3C)C)c2C)cc1
InChI:   InChI=1/C23H26N2O4S/c1-15-7-9-20(16(2)13-15)24-23(26)22-17(3)19-14-18(8-10-21(19)29-22)30(27,28)25-11-5-4-6-12-25/h7-10,13-14H,4-6,11-12H2,1-3H3,(H,24,26)

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Potential Energy
Epot(MMFF94)=69.9539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.537 g/mol  logS: -6.41569  SlogP: 4.78496  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312173  Sterimol/B1: 3.23699  Sterimol/B2: 3.25055  Sterimol/B3: 4.81024
  Sterimol/B4: 5.88853  Sterimol/L: 21.4568 
 
 Surface and Volume Properties
  Accessible surface: 715.584  Positive charged surface: 449.1  Negative charged surface: 260.657  Volume: 399.375
  Hydrophobic surface: 627.944  Hydrophilic surface: 87.64
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.