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NCID-ZINC05191250

 MMsINC code: MMs02447420
Type: Neutral
Formula: C11H19N3O5S
SMILES:   S(C(N1C=CC(=NC1=O)N)C(O)C(O)C(O)CO)CC
InChI:   InChI=1/C11H19N3O5S/c1-2-20-10(9(18)8(17)6(16)5-15)14-4-3-7(12)13-11(14)19/h3-4,6,8-10,15-18H,2,5H2,1H3,(H2,12,13,19)/t6-,8-,9+,10+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.7228 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.355 g/mol  logS: -0.89748  SlogP: -1.5529  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.115564  Sterimol/B1: 2.06517  Sterimol/B2: 3.43679  Sterimol/B3: 4.12623
  Sterimol/B4: 7.71044  Sterimol/L: 15.1255 
 
 Surface and Volume Properties
  Accessible surface: 506.624  Positive charged surface: 320.733  Negative charged surface: 185.891  Volume: 266.375
  Hydrophobic surface: 176.645  Hydrophilic surface: 329.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  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.