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CHEMSTAR-ZINC04109623

 MMsINC code: MMs01103954
Type: Neutral
Formula: C24H25N3O3S
SMILES:   s1cccc1C(=O)N1CCN(CC1)c1ccc(NC(=O)COc2cc(ccc2)C)cc1
InChI:   InChI=1/C24H25N3O3S/c1-18-4-2-5-21(16-18)30-17-23(28)25-19-7-9-20(10-8-19)26-11-13-27(14-12-26)24(29)22-6-3-15-31-22/h2-10,15-16H,11-14,17H2,1H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=201.231 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.548 g/mol  logS: -5.62301  SlogP: 4.03642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0308281  Sterimol/B1: 3.11694  Sterimol/B2: 3.40438  Sterimol/B3: 5.19544
  Sterimol/B4: 6.25884  Sterimol/L: 23.5293 
 
 Surface and Volume Properties
  Accessible surface: 737.176  Positive charged surface: 444.784  Negative charged surface: 292.392  Volume: 412.625
  Hydrophobic surface: 636.965  Hydrophilic surface: 100.211
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.