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ENAMINE-ZINC03308051

 MMsINC code: MMs01362286
Type: Neutral
Formula: C23H20N6O3S2
SMILES:   s1c2c(nc1C=1C(=O)CN(C=1N)c1ccc(S(=O)(=O)Nc3nc(cc(n3)C)C)cc1)
cccc2
InChI:   InChI=1/C23H20N6O3S2/c1-13-11-14(2)26-23(25-13)28-34(31,32)16-9-7-15(8-10-16)29-12-18(30)20(21(29)24)22-27-17-5-3-4-6-19(17)33-22/h3-11H,12,24H2,1-2H3,(H,25,26,28)

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Potential Energy
Epot(MMFF94)=60.5457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 492.584 g/mol  logS: -6.19881  SlogP: 3.22054  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.080783  Sterimol/B1: 2.2676  Sterimol/B2: 5.03463  Sterimol/B3: 6.18177
  Sterimol/B4: 6.83739  Sterimol/L: 20.4068 
 
 Surface and Volume Properties
  Accessible surface: 737.368  Positive charged surface: 416.25  Negative charged surface: 321.118  Volume: 425.375
  Hydrophobic surface: 511.009  Hydrophilic surface: 226.359
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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: 0
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Ions/Tautomers related molecules: no related molecules available.