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CHEMDIV-ZINC06819241

 MMsINC code: MMs01042758
Type: Neutral
Formula: C19H19N3O3S2
SMILES:   s1cccc1CNC(=O)c1n(cc(S(=O)(=O)N2CCc3c2cccc3)c1)C
InChI:   InChI=1/C19H19N3O3S2/c1-21-13-16(11-18(21)19(23)20-12-15-6-4-10-26-15)27(24,25)22-9-8-14-5-2-3-7-17(14)22/h2-7,10-11,13H,8-9,12H2,1H3,(H,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.511 g/mol  logS: -3.51702  SlogP: 3.39357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0783023  Sterimol/B1: 2.27743  Sterimol/B2: 2.9199  Sterimol/B3: 5.40249
  Sterimol/B4: 9.16587  Sterimol/L: 17.339 
 
 Surface and Volume Properties
  Accessible surface: 645.648  Positive charged surface: 365.094  Negative charged surface: 280.554  Volume: 356.125
  Hydrophobic surface: 531.072  Hydrophilic surface: 114.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.