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NCID-ZINC04792468

 MMsINC code: MMs02406787
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)=60.1043 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: 0.0458803  Sterimol/B1: 3.07817  Sterimol/B2: 3.11483  Sterimol/B3: 4.27256
  Sterimol/B4: 6.2577  Sterimol/L: 18.3995 
 
 Surface and Volume Properties
  Accessible surface: 587.964  Positive charged surface: 344.939  Negative charged surface: 243.025  Volume: 316.75
  Hydrophobic surface: 367.66  Hydrophilic surface: 220.304
 
 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:


MMs02406786
NCID-ZINC04792468