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COMGENEX-ZINC00961612

 MMsINC code: MMs01128053
Type: Neutral
Formula: C23H25N3O3S
SMILES:   s1cc(nc1CN(C(=O)Nc1c2c(ccc1)cccc2)C1CCCCC1)C(OC)=O
InChI:   InChI=1/C23H25N3O3S/c1-29-22(27)20-15-30-21(24-20)14-26(17-10-3-2-4-11-17)23(28)25-19-13-7-9-16-8-5-6-12-18(16)19/h5-9,12-13,15,17H,2-4,10-11,14H2,1H3,(H,25,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.5717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -5.67522  SlogP: 5.7161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966615  Sterimol/B1: 2.18004  Sterimol/B2: 3.45593  Sterimol/B3: 4.29169
  Sterimol/B4: 12.4588  Sterimol/L: 15.7146 
 
 Surface and Volume Properties
  Accessible surface: 697.676  Positive charged surface: 436.139  Negative charged surface: 248.505  Volume: 397
  Hydrophobic surface: 620.718  Hydrophilic surface: 76.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1
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Ions/Tautomers related molecules: no related molecules available.