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IFLAB-ZINC04139021

 MMsINC code: MMs02021317
Type: Neutral
Formula: C20H23N5O3S
SMILES:   S(CC(=O)Nc1cc(ccc1)C)c1nc(nc2N(C)C(=O)N(C)C(=O)c12)C(C)C
InChI:   InChI=1/C20H23N5O3S/c1-11(2)16-22-17-15(19(27)25(5)20(28)24(17)4)18(23-16)29-10-14(26)21-13-8-6-7-12(3)9-13/h6-9,11H,10H2,1-5H3,(H,21,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.9479 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.502 g/mol  logS: -5.13888  SlogP: 3.28102  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308628  Sterimol/B1: 2.52509  Sterimol/B2: 4.71575  Sterimol/B3: 5.9595
  Sterimol/B4: 6.63951  Sterimol/L: 19.3402 
 
 Surface and Volume Properties
  Accessible surface: 686.193  Positive charged surface: 477.182  Negative charged surface: 209.011  Volume: 381
  Hydrophobic surface: 496.033  Hydrophilic surface: 190.16
 
 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.