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CHEMDIV-ZINC04034878

 MMsINC code: MMs00923421
Type: Neutral
Formula: C19H19N3O3S2
SMILES:   s1c2cc(S(=O)(=O)N(CC(=O)N3CCc4c3cccc4)C)ccc2nc1C
InChI:   InChI=1/C19H19N3O3S2/c1-13-20-16-8-7-15(11-18(16)26-13)27(24,25)21(2)12-19(23)22-10-9-14-5-3-4-6-17(14)22/h3-8,11H,9-10,12H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.3248 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.511 g/mol  logS: -4.05015  SlogP: 2.81449  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0749955  Sterimol/B1: 3.1083  Sterimol/B2: 3.6178  Sterimol/B3: 4.22778
  Sterimol/B4: 7.67429  Sterimol/L: 17.9312 
 
 Surface and Volume Properties
  Accessible surface: 624.39  Positive charged surface: 365.38  Negative charged surface: 259.01  Volume: 351.125
  Hydrophobic surface: 527.547  Hydrophilic surface: 96.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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.