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CHEMDIV-ZINC03024981

 MMsINC code: MMs00904153
Type: Neutral
Formula: C25H27FN2O3S
SMILES:   S(=O)(=O)(N(Cc1ccccc1)CC)c1cc(C(=O)Nc2ccc(cc2)C(C)C)c(F)cc1
InChI:   InChI=1/C25H27FN2O3S/c1-4-28(17-19-8-6-5-7-9-19)32(30,31)22-14-15-24(26)23(16-22)25(29)27-21-12-10-20(11-13-21)18(2)3/h5-16,18H,4,17H2,1-3H3,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.566 g/mol  logS: -7.16288  SlogP: 5.6786  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0362805  Sterimol/B1: 2.40366  Sterimol/B2: 3.53789  Sterimol/B3: 5.2809
  Sterimol/B4: 7.66541  Sterimol/L: 21.171 
 
 Surface and Volume Properties
  Accessible surface: 730.121  Positive charged surface: 417.615  Negative charged surface: 312.506  Volume: 429.375
  Hydrophobic surface: 590.651  Hydrophilic surface: 139.47
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.