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PUBCHEM-ZINC06816591

 MMsINC code: MMs03867033
Type: Ionized
Formula: C18H21N2O4S+
SMILES:   S1c2c(N(c3c1cccc3)CC1OC(O)C(O)C([NH3+])C1O)cccc2
InChI:   InChI=1/C18H20N2O4S/c19-15-16(21)12(24-18(23)17(15)22)9-20-10-5-1-3-7-13(10)25-14-8-4-2-6-11(14)20/h1-8,12,15-18,21-23H,9,19H2/p+1/t12-,15+,16-,17+,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.384 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.442 g/mol  logS: -2.97176  SlogP: 0.3388  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.207784  Sterimol/B1: 2.48798  Sterimol/B2: 2.59408  Sterimol/B3: 5.30871
  Sterimol/B4: 9.6442  Sterimol/L: 12.7986 
 
 Surface and Volume Properties
  Accessible surface: 562.824  Positive charged surface: 360.529  Negative charged surface: 202.295  Volume: 330.75
  Hydrophobic surface: 362.08  Hydrophilic surface: 200.744
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03867032
PUBCHEM-ZINC06816591