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CHEMDIV-ZINC06772527

 MMsINC code: MMs01020175
Type: Neutral
Formula: C19H22N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)NC(C(C)C)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C19H22N4O3S2/c1-12(2)17(19(24)20-13(3)14-8-5-4-6-9-14)23-28(25,26)16-11-7-10-15-18(16)22-27-21-15/h4-13,17,23H,1-3H3,(H,20,24)/t13-,17-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.38 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.542 g/mol  logS: -4.73104  SlogP: 2.9671  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.15238  Sterimol/B1: 2.12169  Sterimol/B2: 3.30942  Sterimol/B3: 5.91987
  Sterimol/B4: 8.01328  Sterimol/L: 17.2572 
 
 Surface and Volume Properties
  Accessible surface: 626.928  Positive charged surface: 352.183  Negative charged surface: 274.745  Volume: 372
  Hydrophobic surface: 407.678  Hydrophilic surface: 219.25
 
 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.