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CHEMDIV-ZINC04902250

 MMsINC code: MMs00962396
Type: Neutral
Formula: C19H20N4O3S2
SMILES:   s1c2c(nc1NC(=O)C1CCN(S(=O)(=O)c3cccnc3)CC1)c(ccc2)C
InChI:   InChI=1/C19H20N4O3S2/c1-13-4-2-6-16-17(13)21-19(27-16)22-18(24)14-7-10-23(11-8-14)28(25,26)15-5-3-9-20-12-15/h2-6,9,12,14H,7-8,10-11H2,1H3,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.468 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.526 g/mol  logS: -3.79291  SlogP: 3.03912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238164  Sterimol/B1: 1.9966  Sterimol/B2: 2.79086  Sterimol/B3: 4.57261
  Sterimol/B4: 6.78278  Sterimol/L: 20.8019 
 
 Surface and Volume Properties
  Accessible surface: 649.472  Positive charged surface: 405.617  Negative charged surface: 243.855  Volume: 366.5
  Hydrophobic surface: 516.898  Hydrophilic surface: 132.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.