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CHEMDIV-ZINC06766984

 MMsINC code: MMs01016812
Type: Neutral
Formula: C24H24N2O3S
SMILES:   S(=O)(=O)(N1CCc2cc(ccc12)C(=O)NCc1ccc(cc1)C)c1ccc(cc1)C
InChI:   InChI=1/C24H24N2O3S/c1-17-3-7-19(8-4-17)16-25-24(27)21-9-12-23-20(15-21)13-14-26(23)30(28,29)22-10-5-18(2)6-11-22/h3-12,15H,13-14,16H2,1-2H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3945 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.533 g/mol  logS: -6.16804  SlogP: 4.25121  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612502  Sterimol/B1: 3.47554  Sterimol/B2: 3.67907  Sterimol/B3: 4.66804
  Sterimol/B4: 8.73279  Sterimol/L: 19.0944 
 
 Surface and Volume Properties
  Accessible surface: 716.146  Positive charged surface: 410.906  Negative charged surface: 305.24  Volume: 399.125
  Hydrophobic surface: 614.616  Hydrophilic surface: 101.53
 
 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.