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NIH-ZINC04196074

 MMsINC code: MMs02533400
Type: Ionized
Formula: C21H29N2O5S-
SMILES:   S(=O)(=O)(N(C)C1CCCCC1)c1ccc(NC(=O)C2CCCCC2C(=O)[O-])cc1
InChI:   InChI=1/C21H30N2O5S/c1-23(16-7-3-2-4-8-16)29(27,28)17-13-11-15(12-14-17)22-20(24)18-9-5-6-10-19(18)21(25)26/h11-14,16,18-19H,2-10H2,1H3,(H,22,24)(H,25,26)/p-1/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=10.7704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 421.538 g/mol  logS: -4.32374  SlogP: 2.1346  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04983  Sterimol/B1: 2.11323  Sterimol/B2: 3.40835  Sterimol/B3: 5.64356
  Sterimol/B4: 7.21217  Sterimol/L: 18.6994 
 
 Surface and Volume Properties
  Accessible surface: 654.743  Positive charged surface: 436.548  Negative charged surface: 218.195  Volume: 393.25
  Hydrophobic surface: 507.059  Hydrophilic surface: 147.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  Basic groups: 0
  Chiral centers: 2
 
 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:


MMs02533399
NIH-ZINC04196074