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MAYBRIDGE-ZINC00173795

 MMsINC code: MMs02147270
Type: Neutral
Formula: C15H19N3O3S
SMILES:   S(=O)(=O)(NNC(=O)c1[nH]c(C)c(CC)c1C)c1ccccc1
InChI:   InChI=1/C15H19N3O3S/c1-4-13-10(2)14(16-11(13)3)15(19)17-18-22(20,21)12-8-6-5-7-9-12/h5-9,16,18H,4H2,1-3H3,(H,17,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.3769 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.401 g/mol  logS: -3.30358  SlogP: 1.81721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0480224  Sterimol/B1: 2.24631  Sterimol/B2: 4.33233  Sterimol/B3: 4.62043
  Sterimol/B4: 5.23283  Sterimol/L: 16.0233 
 
 Surface and Volume Properties
  Accessible surface: 562.75  Positive charged surface: 315.585  Negative charged surface: 247.165  Volume: 295
  Hydrophobic surface: 389.252  Hydrophilic surface: 173.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.