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PUBCHEM-ZINC04188775

 MMsINC code: MMs03097592
Type: Neutral
Formula: C28H30N4O3S
SMILES:   s1cccc1C(=O)N1CCC2(N(CN(CC(=O)NC(C)c3ccccc3)C2=O)c2ccccc2)CC
1
InChI:   InChI=1/C28H30N4O3S/c1-21(22-9-4-2-5-10-22)29-25(33)19-31-20-32(23-11-6-3-7-12-23)28(27(31)35)14-16-30(17-15-28)26(34)24-13-8-18-36-24/h2-13,18,21H,14-17,19-20H2,1H3,(H,29,33)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=203.428 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 502.639 g/mol  logS: -5.69442  SlogP: 4.0021  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.13043  Sterimol/B1: 2.71661  Sterimol/B2: 3.58494  Sterimol/B3: 7.35829
  Sterimol/B4: 7.80241  Sterimol/L: 20.7744 
 
 Surface and Volume Properties
  Accessible surface: 780.348  Positive charged surface: 471.042  Negative charged surface: 309.307  Volume: 474.5
  Hydrophobic surface: 679.516  Hydrophilic surface: 100.832
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.