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PUBCHEM-ZINC04824725

 MMsINC code: MMs03175833
Type: Neutral
Formula: C19H20N2O4S
SMILES:   S(Cc1ccccc1)c1nc2c(n1C1OC(CO)C(O)C1O)cccc2
InChI:   InChI=1/C19H20N2O4S/c22-10-15-16(23)17(24)18(25-15)21-14-9-5-4-8-13(14)20-19(21)26-11-12-6-2-1-3-7-12/h1-9,15-18,22-24H,10-11H2/t15-,16+,17-,18+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=133.191 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.445 g/mol  logS: -4.65422  SlogP: 2.302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0605212  Sterimol/B1: 3.45465  Sterimol/B2: 3.60993  Sterimol/B3: 4.50496
  Sterimol/B4: 7.08126  Sterimol/L: 17.1959 
 
 Surface and Volume Properties
  Accessible surface: 605.134  Positive charged surface: 389.064  Negative charged surface: 216.07  Volume: 337.125
  Hydrophobic surface: 437.603  Hydrophilic surface: 167.531
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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.