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NCID-ZINC04830596

 MMsINC code: MMs02410755
Type: Neutral
Formula: C17H17N5O5S
SMILES:   S(OCC1OC(n2c3ncnc(N)c3nc2)C2OC12)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C17H17N5O5S/c1-9-2-4-10(5-3-9)28(23,24)25-6-11-13-14(27-13)17(26-11)22-8-21-12-15(18)19-7-20-16(12)22/h2-5,7-8,11,13-14,17H,6H2,1H3,(H2,18,19,20)/t11-,13-,14-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=87.5066 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.419 g/mol  logS: -4.52529  SlogP: 0.88272  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0786762  Sterimol/B1: 2.20066  Sterimol/B2: 2.95907  Sterimol/B3: 5.11449
  Sterimol/B4: 8.90329  Sterimol/L: 15.8413 
 
 Surface and Volume Properties
  Accessible surface: 631.919  Positive charged surface: 382.338  Negative charged surface: 249.582  Volume: 339.625
  Hydrophobic surface: 365.287  Hydrophilic surface: 266.632
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 8  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: 0
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Ions/Tautomers related molecules: no related molecules available.