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CHEMSTAR-ZINC04122612

 MMsINC code: MMs01107242
Type: Neutral
Formula: C24H20N4O3S
SMILES:   s1c2c(nc1-c1ccc(NC(=O)c3cc([N+](=O)[O-])c(N4CCCC4)cc3)cc1)cc
cc2
InChI:   InChI=1/C24H20N4O3S/c29-23(17-9-12-20(21(15-17)28(30)31)27-13-3-4-14-27)25-18-10-7-16(8-11-18)24-26-19-5-1-2-6-22(19)32-24/h1-2,5-12,15H,3-4,13-14H2,(H,25,29)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 444.515 g/mol  logS: -7.99566  SlogP: 5.724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0155312  Sterimol/B1: 3.02042  Sterimol/B2: 3.04126  Sterimol/B3: 3.65572
  Sterimol/B4: 6.65649  Sterimol/L: 23.345 
 
 Surface and Volume Properties
  Accessible surface: 715.953  Positive charged surface: 392.487  Negative charged surface: 323.465  Volume: 400.375
  Hydrophobic surface: 570.217  Hydrophilic surface: 145.736
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.