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NIH-ZINC04104226

 MMsINC code: MMs02532148
Type: Neutral
Formula: C23H31FN2O3S
SMILES:   S(=O)(=O)(N1CCC(O)(CC1)c1cc(ccc1)CN(C(CC)C)C)c1ccc(F)cc1
InChI:   InChI=1/C23H31FN2O3S/c1-4-18(2)25(3)17-19-6-5-7-20(16-19)23(27)12-14-26(15-13-23)30(28,29)22-10-8-21(24)9-11-22/h5-11,16,18,27H,4,12-15,17H2,1-3H3/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.9048 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.576 g/mol  logS: -4.4388  SlogP: 4.3062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0748064  Sterimol/B1: 2.42837  Sterimol/B2: 3.58895  Sterimol/B3: 4.62341
  Sterimol/B4: 7.53226  Sterimol/L: 17.5079 
 
 Surface and Volume Properties
  Accessible surface: 681.513  Positive charged surface: 429.961  Negative charged surface: 251.552  Volume: 414.875
  Hydrophobic surface: 557.601  Hydrophilic surface: 123.912
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02532149
NIH-ZINC04104226