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NCID-ZINC04743783

 MMsINC code: MMs02399636
Type: Neutral
Formula: C17H19N5O7S
SMILES:   S(OCC1OC(n2c3N=C(NC(=O)c3nc2)N)C(O)C1O)(=O)(=O)c1ccc(cc1)C
InChI:   InChI=1/C17H19N5O7S/c1-8-2-4-9(5-3-8)30(26,27)28-6-10-12(23)13(24)16(29-10)22-7-19-11-14(22)20-17(18)21-15(11)25/h2-5,7,10,12-13,16,23-24H,6H2,1H3,(H3,18,20,21,25)/t10-,12+,13-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.7858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.433 g/mol  logS: -3.53171  SlogP: -0.99868  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701285  Sterimol/B1: 2.27749  Sterimol/B2: 4.53384  Sterimol/B3: 5.95417
  Sterimol/B4: 6.98707  Sterimol/L: 19.5887 
 
 Surface and Volume Properties
  Accessible surface: 664.543  Positive charged surface: 402.048  Negative charged surface: 262.495  Volume: 354.625
  Hydrophobic surface: 319.79  Hydrophilic surface: 344.753
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.