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NIH-ZINC04104226

 MMsINC code: MMs02532149
Type: Ionized
Formula: C23H32FN2O3S+
SMILES:   S(=O)(=O)(N1CCC(O)(CC1)c1cc(ccc1)C[NH+](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/p+1/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.1143 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.584 g/mol  logS: -4.41441  SlogP: 2.8891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798473  Sterimol/B1: 2.48296  Sterimol/B2: 3.38615  Sterimol/B3: 4.39583
  Sterimol/B4: 8.13814  Sterimol/L: 17.2495 
 
 Surface and Volume Properties
  Accessible surface: 677.948  Positive charged surface: 434.772  Negative charged surface: 243.177  Volume: 425.5
  Hydrophobic surface: 526.367  Hydrophilic surface: 151.581
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02532148
NIH-ZINC04104226