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CHEMDIV-ZINC04971988

 MMsINC code: MMs00976715
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S(=O)(=O)(N1CCC(CC1)C(=O)Nc1cccc(C)c1C)c1c2ncccc2ccc1
InChI:   InChI=1/C23H25N3O3S/c1-16-6-3-9-20(17(16)2)25-23(27)19-11-14-26(15-12-19)30(28,29)21-10-4-7-18-8-5-13-24-22(18)21/h3-10,13,19H,11-12,14-15H2,1-2H3,(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.3109 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -4.82666  SlogP: 3.89104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702676  Sterimol/B1: 2.90846  Sterimol/B2: 4.0826  Sterimol/B3: 5.4121
  Sterimol/B4: 5.61805  Sterimol/L: 19.4824 
 
 Surface and Volume Properties
  Accessible surface: 672.946  Positive charged surface: 409.545  Negative charged surface: 257.428  Volume: 396.25
  Hydrophobic surface: 591.439  Hydrophilic surface: 81.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.