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NANOSIN-ZINC04716838

 MMsINC code: MMs02209474
Type: Ionized
Formula: C23H24NO4S-
SMILES:   S(=O)(=O)(Nc1ccc(cc1)C(=O)[O-])c1ccc(cc1)C12CC3CC(C1)CC(C2)C
3
InChI:   InChI=1/C23H25NO4S/c25-22(26)18-1-5-20(6-2-18)24-29(27,28)21-7-3-19(4-8-21)23-12-15-9-16(13-23)11-17(10-15)14-23/h1-8,15-17,24H,9-14H2,(H,25,26)/p-1/t15-,16+,17-,23-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.0678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.514 g/mol  logS: -8.08135  SlogP: 3.3187  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139185  Sterimol/B1: 2.5418  Sterimol/B2: 4.61656  Sterimol/B3: 5.13056
  Sterimol/B4: 7.71895  Sterimol/L: 14.3722 
 
 Surface and Volume Properties
  Accessible surface: 620.084  Positive charged surface: 374.96  Negative charged surface: 245.124  Volume: 377.125
  Hydrophobic surface: 445.487  Hydrophilic surface: 174.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 2  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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MMs02209473
NANOSIN-ZINC04716838