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NCID-ZINC01637874

 MMsINC code: MMs02280621
Type: Neutral
Formula: C12H15N4O4S+
SMILES:   S1CC[n+]2c1c1ncn(c1nc2)C1OC(CO)C(O)C1O
InChI:   InChI=1/C12H15N4O4S/c17-3-6-8(18)9(19)11(20-6)16-5-13-7-10(16)14-4-15-1-2-21-12(7)15/h4-6,8-9,11,17-19H,1-3H2/q+1/t6-,8+,9-,11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4506 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.342 g/mol  logS: -2.28166  SlogP: -1.2021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520893  Sterimol/B1: 2.35075  Sterimol/B2: 3.02574  Sterimol/B3: 3.64272
  Sterimol/B4: 6.17373  Sterimol/L: 15.3838 
 
 Surface and Volume Properties
  Accessible surface: 506.123  Positive charged surface: 383.206  Negative charged surface: 122.918  Volume: 258.375
  Hydrophobic surface: 246.857  Hydrophilic surface: 259.266
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 2
  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


MMs02280622
NCID-ZINC01637874