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ASINEX-ZINC04103584

 MMsINC code: MMs00303843
Type: Neutral
Formula: C17H18N4O5S
SMILES:   S(Cc1ccccc1)c1nc2c(n1C1OC(CO)C(O)C1O)N=CNC2=O
InChI:   InChI=1/C17H18N4O5S/c22-6-10-12(23)13(24)16(26-10)21-14-11(15(25)19-8-18-14)20-17(21)27-7-9-4-2-1-3-5-9/h1-5,8,10,12-13,16,22-24H,6-7H2,(H,18,19,25)/t10-,12+,13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.42 g/mol  logS: -4.00577  SlogP: 0.552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630113  Sterimol/B1: 3.47866  Sterimol/B2: 3.64179  Sterimol/B3: 4.29907
  Sterimol/B4: 7.23998  Sterimol/L: 17.2156 
 
 Surface and Volume Properties
  Accessible surface: 605.276  Positive charged surface: 404.455  Negative charged surface: 200.821  Volume: 332.25
  Hydrophobic surface: 336.736  Hydrophilic surface: 268.54
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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.