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PUBCHEM-ZINC00334927

 MMsINC code: MMs02657501
Type: Neutral
Formula: C12H13N3O2S
SMILES:   S(=O)(=O)(N)c1cnccc1Nc1ccc(cc1)C
InChI:   InChI=1/C12H13N3O2S/c1-9-2-4-10(5-3-9)15-11-6-7-14-8-12(11)18(13,16)17/h2-8H,1H3,(H,14,15)(H2,13,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.6734 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.321 g/mol  logS: -2.44759  SlogP: 1.78102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540523  Sterimol/B1: 2.81166  Sterimol/B2: 3.64081  Sterimol/B3: 4.53395
  Sterimol/B4: 5.14114  Sterimol/L: 13.7434 
 
 Surface and Volume Properties
  Accessible surface: 461.671  Positive charged surface: 279.114  Negative charged surface: 182.557  Volume: 232.875
  Hydrophobic surface: 317.723  Hydrophilic surface: 143.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs02657502
PUBCHEM-ZINC00334927