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MAYBRIDGE-ZINC04325171

 MMsINC code: MMs02167237
Type: Neutral
Formula: C14H17N3O3S2
SMILES:   s1cccc1NC(=O)Nc1cc(S(=O)(=O)N(C)C)ccc1C
InChI:   InChI=1/C14H17N3O3S2/c1-10-6-7-11(22(19,20)17(2)3)9-12(10)15-14(18)16-13-5-4-8-21-13/h4-9H,1-3H3,(H2,15,16,18)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.44 g/mol  logS: -3.29109  SlogP: 2.95082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501082  Sterimol/B1: 2.15441  Sterimol/B2: 2.68139  Sterimol/B3: 4.54433
  Sterimol/B4: 9.519  Sterimol/L: 15.0624 
 
 Surface and Volume Properties
  Accessible surface: 554.679  Positive charged surface: 334.391  Negative charged surface: 220.288  Volume: 297.25
  Hydrophobic surface: 448.461  Hydrophilic surface: 106.218
 
 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.