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NCID-ZINC05080774

 MMsINC code: MMs02437317
Type: Neutral
Formula: C17H20N4O7S
SMILES:   S=C1N=CNc2n(cnc12)C1OC(C)C(OC(=O)C)C(OC(=O)C)C1OC(=O)C
InChI:   InChI=1/C17H20N4O7S/c1-7-12(26-8(2)22)13(27-9(3)23)14(28-10(4)24)17(25-7)21-6-20-11-15(21)18-5-19-16(11)29/h5-7,12-14,17H,1-4H3,(H,18,19,29)/t7-,12-,13+,14+,17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.4211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.434 g/mol  logS: -4.04943  SlogP: 0.8203  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200336  Sterimol/B1: 2.39452  Sterimol/B2: 4.62476  Sterimol/B3: 5.31285
  Sterimol/B4: 8.83886  Sterimol/L: 17.1875 
 
 Surface and Volume Properties
  Accessible surface: 642.064  Positive charged surface: 385.188  Negative charged surface: 256.877  Volume: 360.125
  Hydrophobic surface: 388.221  Hydrophilic surface: 253.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 5
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.