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CHEMDIV-ZINC03022710

 MMsINC code: MMs00903305
Type: Neutral
Formula: C27H30FN3O4S
SMILES:   S(=O)(=O)(N1CC(N(CC1)c1cc(ccc1)C)C)c1cc(ccc1F)C(=O)Nc1ccc(OC
C)cc1
InChI:   InChI=1/C27H30FN3O4S/c1-4-35-24-11-9-22(10-12-24)29-27(32)21-8-13-25(28)26(17-21)36(33,34)30-14-15-31(20(3)18-30)23-7-5-6-19(2)16-23/h5-13,16-17,20H,4,14-15,18H2,1-3H3,(H,29,32)/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=165.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 511.618 g/mol  logS: -6.61272  SlogP: 4.68452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.043506  Sterimol/B1: 2.25468  Sterimol/B2: 4.08247  Sterimol/B3: 4.93942
  Sterimol/B4: 8.41841  Sterimol/L: 25.0884 
 
 Surface and Volume Properties
  Accessible surface: 821.807  Positive charged surface: 504.987  Negative charged surface: 316.821  Volume: 474.875
  Hydrophobic surface: 674.131  Hydrophilic surface: 147.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.