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CHEMBRIDGE-ZINC02881909

 MMsINC code: MMs00734323
Type: Neutral
Formula: C18H21N5O5S
SMILES:   S(CCc1ccccc1)c1nc2c(n1C1OC(CO)C(O)C1O)N=C(NC2=O)N
InChI:   InChI=1/C18H21N5O5S/c19-17-21-14-11(15(27)22-17)20-18(29-7-6-9-4-2-1-3-5-9)23(14)16-13(26)12(25)10(8-24)28-16/h1-5,10,12-13,16,24-26H,6-8H2,(H3,19,21,22,27)/t10-,12-,13+,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.6857 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.462 g/mol  logS: -4.11817  SlogP: -0.38553  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0967895  Sterimol/B1: 4.14392  Sterimol/B2: 4.24284  Sterimol/B3: 6.01763
  Sterimol/B4: 7.29858  Sterimol/L: 16.5375 
 
 Surface and Volume Properties
  Accessible surface: 674.938  Positive charged surface: 451.467  Negative charged surface: 223.471  Volume: 361.875
  Hydrophobic surface: 348.485  Hydrophilic surface: 326.453
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.