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IFLAB-ZINC00937608

 MMsINC code: MMs01980676
Type: Neutral
Formula: C19H20N4O3S2
SMILES:   s1c2cc(S(=O)(=O)NC3CCCCC3)ccc2nc1NC(=O)c1cccnc1
InChI:   InChI=1/C19H20N4O3S2/c24-18(13-5-4-10-20-12-13)22-19-21-16-9-8-15(11-17(16)27-19)28(25,26)23-14-6-2-1-3-7-14/h4-5,8-12,14,23H,1-3,6-7H2,(H,21,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.6298 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.526 g/mol  logS: -4.6927  SlogP: 3.5546  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0498047  Sterimol/B1: 3.03499  Sterimol/B2: 4.67815  Sterimol/B3: 4.77968
  Sterimol/B4: 6.05119  Sterimol/L: 19.1534 
 
 Surface and Volume Properties
  Accessible surface: 655.688  Positive charged surface: 400.28  Negative charged surface: 255.408  Volume: 361.25
  Hydrophobic surface: 496.028  Hydrophilic surface: 159.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.