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CHEMDIV-ZINC04111265

 MMsINC code: MMs00927152
Type: Neutral
Formula: C19H22N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(Cc1ccccc1)C(=O)NC(CC)C
InChI:   InChI=1/C19H22N4O3S2/c1-3-13(2)20-19(24)16(12-14-8-5-4-6-9-14)23-28(25,26)17-11-7-10-15-18(17)22-27-21-15/h4-11,13,16,23H,3,12H2,1-2H3,(H,20,24)/t13-,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.4146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.542 g/mol  logS: -4.59074  SlogP: 2.49557  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.180303  Sterimol/B1: 2.47274  Sterimol/B2: 3.03989  Sterimol/B3: 5.62569
  Sterimol/B4: 11.2641  Sterimol/L: 14.2802 
 
 Surface and Volume Properties
  Accessible surface: 609.882  Positive charged surface: 357.555  Negative charged surface: 252.327  Volume: 372.75
  Hydrophobic surface: 420.798  Hydrophilic surface: 189.084
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.