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NIH-ZINC04196073

 MMsINC code: MMs02533397
Type: Neutral
Formula: C21H30N2O5S
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)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.8765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.546 g/mol  logS: -4.06329  SlogP: 3.4693  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0568526  Sterimol/B1: 2.59747  Sterimol/B2: 3.05759  Sterimol/B3: 4.91124
  Sterimol/B4: 8.10636  Sterimol/L: 18.0955 
 
 Surface and Volume Properties
  Accessible surface: 659.651  Positive charged surface: 460.197  Negative charged surface: 199.454  Volume: 393.25
  Hydrophobic surface: 510.083  Hydrophilic surface: 149.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules


MMs02533398
NIH-ZINC04196073