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NCID-ZINC04744376

 MMsINC code: MMs02399944
Type: Neutral
Formula: C21H25NO4S
SMILES:   S(Cc1ccccc1)C1C2OC(OCC2OC(OC)C1N)c1ccccc1
InChI:   InChI=1/C21H25NO4S/c1-23-21-17(22)19(27-13-14-8-4-2-5-9-14)18-16(25-21)12-24-20(26-18)15-10-6-3-7-11-15/h2-11,16-21H,12-13,22H2,1H3/t16-,17+,18-,19-,20-,21-/m0/s1

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Potential Energy
Epot(MMFF94)=103.26 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.5 g/mol  logS: -4.43928  SlogP: 3.4631  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0818201  Sterimol/B1: 2.41154  Sterimol/B2: 2.5718  Sterimol/B3: 4.12965
  Sterimol/B4: 12.399  Sterimol/L: 15.9039 
 
 Surface and Volume Properties
  Accessible surface: 670.191  Positive charged surface: 452.435  Negative charged surface: 217.756  Volume: 370
  Hydrophobic surface: 592.47  Hydrophilic surface: 77.721
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 6
 
 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


MMs02399945
NCID-ZINC04744376