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NCID-ZINC05023589

 MMsINC code: MMs02429276
Type: Neutral
Formula: C20H22ClN5O6S
SMILES:   Clc1nc(N)c2ncn(c2n1)C1OC(C2OC(OC12)(C)C)COS(=O)(=O)c1ccc(cc1
)C
InChI:   InChI=1/C20H22ClN5O6S/c1-10-4-6-11(7-5-10)33(27,28)29-8-12-14-15(32-20(2,3)31-14)18(30-12)26-9-23-13-16(22)24-19(21)25-17(13)26/h4-7,9,12,14-15,18H,8H2,1-3H3,(H2,22,24,25)/t12-,14+,15-,18+/m0/s1

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Potential Energy
Epot(MMFF94)=121.326 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 495.944 g/mol  logS: -6.71434  SlogP: 2.28882  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.102583  Sterimol/B1: 2.32487  Sterimol/B2: 5.03793  Sterimol/B3: 5.37004
  Sterimol/B4: 6.58583  Sterimol/L: 19.2746 
 
 Surface and Volume Properties
  Accessible surface: 733.486  Positive charged surface: 399.338  Negative charged surface: 334.148  Volume: 408.25
  Hydrophobic surface: 459.68  Hydrophilic surface: 273.806
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 9  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.