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NCID-ZINC05890545

 MMsINC code: MMs02510588
Type: Neutral
Formula: C16H30N2O9S
SMILES:   S(CCCOC1(OC(C(O)C(O)CO)C(NC(=O)C)C(O)C1)C(O)=O)CCN
InChI:   InChI=1/C16H30N2O9S/c1-9(20)18-12-10(21)7-16(15(24)25,26-4-2-5-28-6-3-17)27-14(12)13(23)11(22)8-19/h10-14,19,21-23H,2-8,17H2,1H3,(H,18,20)(H,24,25)/t10-,11+,12+,13+,14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.487 g/mol  logS: -0.53301  SlogP: -2.7655  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107519  Sterimol/B1: 3.67283  Sterimol/B2: 5.19132  Sterimol/B3: 5.71482
  Sterimol/B4: 6.60696  Sterimol/L: 19.4353 
 
 Surface and Volume Properties
  Accessible surface: 688.748  Positive charged surface: 495.429  Negative charged surface: 193.319  Volume: 377.375
  Hydrophobic surface: 327.101  Hydrophilic surface: 361.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 8  Hydrogen bond acceptors: 10  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.