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IFLAB-ZINC04138885

 MMsINC code: MMs02021240
Type: Neutral
Formula: C19H21N5O3S
SMILES:   S(CC(=O)Nc1cc(ccc1)C)c1nc(nc2N(C)C(=O)N(C)C(=O)c12)CC
InChI:   InChI=1/C19H21N5O3S/c1-5-13-21-16-15(18(26)24(4)19(27)23(16)3)17(22-13)28-10-14(25)20-12-8-6-7-11(2)9-12/h6-9H,5,10H2,1-4H3,(H,20,25)

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Potential Energy
Epot(MMFF94)=40.1716 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.475 g/mol  logS: -4.93711  SlogP: 2.71999  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0206199  Sterimol/B1: 2.45663  Sterimol/B2: 2.55689  Sterimol/B3: 3.53474
  Sterimol/B4: 10.211  Sterimol/L: 19.1796 
 
 Surface and Volume Properties
  Accessible surface: 678.362  Positive charged surface: 478.428  Negative charged surface: 199.934  Volume: 366.375
  Hydrophobic surface: 496.237  Hydrophilic surface: 182.125
 
 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.