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NCID-ZINC04921560

 MMsINC code: MMs02416490
Type: Neutral
Formula: C11H13N5O5S
SMILES:   S=C1N=CNc2n(cnc12)C1OC(COC(=O)N)C(O)C1O
InChI:   InChI=1/C11H13N5O5S/c12-11(19)20-1-4-6(17)7(18)10(21-4)16-3-15-5-8(16)13-2-14-9(5)22/h2-4,6-7,10,17-18H,1H2,(H2,12,19)(H,13,14,22)/t4-,6+,7+,10-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.4719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.321 g/mol  logS: -2.42593  SlogP: -1.1776  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101567  Sterimol/B1: 2.26235  Sterimol/B2: 4.45668  Sterimol/B3: 4.75932
  Sterimol/B4: 5.26219  Sterimol/L: 15.8135 
 
 Surface and Volume Properties
  Accessible surface: 522.155  Positive charged surface: 342.176  Negative charged surface: 179.979  Volume: 263.125
  Hydrophobic surface: 161.912  Hydrophilic surface: 360.243
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 7  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


MMs02416491
NCID-ZINC04921560