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CHEMSTAR-ZINC00285945

 MMsINC code: MMs01074431
Type: Neutral
Formula: C11H15N3O3S
SMILES:   S(=O)(=O)(N(CC)CC)c1cc2NC(=O)Nc2cc1
InChI:   InChI=1/C11H15N3O3S/c1-3-14(4-2)18(16,17)8-5-6-9-10(7-8)13-11(15)12-9/h5-7H,3-4H2,1-2H3,(H2,12,13,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.8979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.325 g/mol  logS: -2.17453  SlogP: 1.6745  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.102954  Sterimol/B1: 2.44051  Sterimol/B2: 2.56303  Sterimol/B3: 5.21763
  Sterimol/B4: 6.47756  Sterimol/L: 13.858 
 
 Surface and Volume Properties
  Accessible surface: 450.693  Positive charged surface: 276.216  Negative charged surface: 174.477  Volume: 234.75
  Hydrophobic surface: 239.48  Hydrophilic surface: 211.213
 
 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: no related molecules available.