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NCID-ZINC01736637

 MMsINC code: MMs02358017
Type: Neutral
Formula: C9H9N5O3S
SMILES:   S(O)(=O)(=O)c1ccc(Nc2nc(ncn2)N)cc1
InChI:   InChI=1/C9H9N5O3S/c10-8-11-5-12-9(14-8)13-6-1-3-7(4-2-6)18(15,16)17/h1-5H,(H,15,16,17)(H3,10,11,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-25.4617 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.269 g/mol  logS: -3.04495  SlogP: -0.1216  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264371  Sterimol/B1: 2.38568  Sterimol/B2: 3.48763  Sterimol/B3: 3.70683
  Sterimol/B4: 4.6839  Sterimol/L: 15.1639 
 
 Surface and Volume Properties
  Accessible surface: 452.844  Positive charged surface: 259.944  Negative charged surface: 192.899  Volume: 210.625
  Hydrophobic surface: 152.908  Hydrophilic surface: 299.936
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02358018
NCID-ZINC01736637