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CHEMDIV-ZINC05068104

 MMsINC code: MMs00986804
Type: Neutral
Formula: C19H20N4O3S2
SMILES:   s1nc2c(n1)cccc2S(=O)(=O)N1CCCC1C(=O)Nc1c(cccc1C)C
InChI:   InChI=1/C19H20N4O3S2/c1-12-6-3-7-13(2)17(12)20-19(24)15-9-5-11-23(15)28(25,26)16-10-4-8-14-18(16)22-27-21-14/h3-4,6-8,10,15H,5,9,11H2,1-2H3,(H,20,24)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.848 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.526 g/mol  logS: -4.67794  SlogP: 3.09994  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.14159  Sterimol/B1: 3.10641  Sterimol/B2: 3.47776  Sterimol/B3: 5.11024
  Sterimol/B4: 7.40199  Sterimol/L: 16.0332 
 
 Surface and Volume Properties
  Accessible surface: 609.67  Positive charged surface: 370.054  Negative charged surface: 239.616  Volume: 362.625
  Hydrophobic surface: 458.172  Hydrophilic surface: 151.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.