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ASINEX-ZINC00891832

 MMsINC code: MMs00209891
Type: Neutral
Formula: C24H28N4O4S
SMILES:   S(=O)(=O)(N(C)C)c1cc(ccc1C)C1=NN(CC(=O)N2CCCCC2)C(=O)c2c1ccc
c2
InChI:   InChI=1/C24H28N4O4S/c1-17-11-12-18(15-21(17)33(31,32)26(2)3)23-19-9-5-6-10-20(19)24(30)28(25-23)16-22(29)27-13-7-4-8-14-27/h5-6,9-12,15H,4,7-8,13-14,16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.452 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.578 g/mol  logS: -4.74812  SlogP: 2.46602  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0443868  Sterimol/B1: 2.47903  Sterimol/B2: 3.82822  Sterimol/B3: 3.9463
  Sterimol/B4: 10.584  Sterimol/L: 19.2735 
 
 Surface and Volume Properties
  Accessible surface: 712.125  Positive charged surface: 474.252  Negative charged surface: 237.873  Volume: 431.125
  Hydrophobic surface: 592.196  Hydrophilic surface: 119.929
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.