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NCID-ZINC05048147

 MMsINC code: MMs02432517
Type: Neutral
Formula: C21H26N2O6S
SMILES:   S(OC1CCC2C(CC3N(C2)CCc2c3[nH]c3c2cccc3)C1C(OC)=O)(O)(=O)=O
InChI:   InChI=1/C21H26N2O6S/c1-28-21(24)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)29-30(25,26)27/h2-5,12,15,17-19,22H,6-11H2,1H3,(H,25,26,27)/t12-,15-,17+,18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.9923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 434.513 g/mol  logS: -3.37843  SlogP: 2.00397  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13689  Sterimol/B1: 2.23163  Sterimol/B2: 2.42252  Sterimol/B3: 6.7376
  Sterimol/B4: 8.66181  Sterimol/L: 17.1443 
 
 Surface and Volume Properties
  Accessible surface: 650.935  Positive charged surface: 437.658  Negative charged surface: 206.78  Volume: 377.25
  Hydrophobic surface: 489.897  Hydrophilic surface: 161.038
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 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: no related molecules available.