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NCID-ZINC00056465

 MMsINC code: MMs02213289
Type: Neutral
Formula: C10H11N5O2S
SMILES:   S(=O)(=O)(N)c1ccc(Nc2nc(ncc2)N)cc1
InChI:   InChI=1/C10H11N5O2S/c11-10-13-6-5-9(15-10)14-7-1-3-8(4-2-7)18(12,16)17/h1-6H,(H2,12,16,17)(H3,11,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-8.03925 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.297 g/mol  logS: -2.76855  SlogP: 0.4498  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0446515  Sterimol/B1: 2.42821  Sterimol/B2: 3.821  Sterimol/B3: 4.34328
  Sterimol/B4: 4.46434  Sterimol/L: 14.45 
 
 Surface and Volume Properties
  Accessible surface: 458.365  Positive charged surface: 280.768  Negative charged surface: 177.597  Volume: 221.25
  Hydrophobic surface: 205.184  Hydrophilic surface: 253.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02213290
NCID-ZINC00056465