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NCID-ZINC01842845

 MMsINC code: MMs02370928
Type: Neutral
Formula: C9H10N6O2S
SMILES:   S(=O)(=O)(N)c1ccc(Nc2nc(ncn2)N)cc1
InChI:   InChI=1/C9H10N6O2S/c10-8-12-5-13-9(15-8)14-6-1-3-7(4-2-6)18(11,16)17/h1-5H,(H2,11,16,17)(H3,10,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-40.3921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.285 g/mol  logS: -3.22149  SlogP: -0.1552  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353125  Sterimol/B1: 2.62727  Sterimol/B2: 3.62928  Sterimol/B3: 3.70304
  Sterimol/B4: 4.67681  Sterimol/L: 15.2591 
 
 Surface and Volume Properties
  Accessible surface: 458.92  Positive charged surface: 281.372  Negative charged surface: 177.548  Volume: 215.75
  Hydrophobic surface: 147.966  Hydrophilic surface: 310.954
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02370929
NCID-ZINC01842845