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NCID-ZINC04792469

 MMsINC code: MMs02406789
Type: Ionized
Formula: C15H15N4O4S2-
SMILES:   s1cccc1CSc1ncnc2n(cnc12)C1OC(CO)C(O)C1[O-]
InChI:   InChI=1/C15H15N4O4S2/c20-4-9-11(21)12(22)15(23-9)19-7-18-10-13(19)16-6-17-14(10)25-5-8-2-1-3-24-8/h1-3,6-7,9,11-12,15,20-21H,4-5H2/q-1/t9-,11+,12+,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.441 g/mol  logS: -3.90929  SlogP: 1.5917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0547382  Sterimol/B1: 2.26076  Sterimol/B2: 4.07149  Sterimol/B3: 4.68677
  Sterimol/B4: 6.6886  Sterimol/L: 19.1287 
 
 Surface and Volume Properties
  Accessible surface: 595.763  Positive charged surface: 348.188  Negative charged surface: 247.574  Volume: 318.125
  Hydrophobic surface: 369.291  Hydrophilic surface: 226.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 1  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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Parent related molecule:


MMs02406788
NCID-ZINC04792469