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PUBCHEM-ZINC06816591

 MMsINC code: MMs03867032
Type: Neutral
Formula: C18H20N2O4S
SMILES:   S1c2c(N(c3c1cccc3)CC1OC(O)C(O)C(N)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/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)=129.343 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 360.434 g/mol  logS: -2.99615  SlogP: 1.0556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.202462  Sterimol/B1: 2.2906  Sterimol/B2: 2.92822  Sterimol/B3: 5.3743
  Sterimol/B4: 9.4723  Sterimol/L: 12.7186 
 
 Surface and Volume Properties
  Accessible surface: 558.773  Positive charged surface: 352.409  Negative charged surface: 206.364  Volume: 323.875
  Hydrophobic surface: 351.643  Hydrophilic surface: 207.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03867033
PUBCHEM-ZINC06816591