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CHEMSTAR-ZINC04545789

 MMsINC code: MMs01117191
Type: Neutral
Formula: C23H21N3O3S
SMILES:   s1c2c(CCCC2)c(C(=O)Nc2ccc(cc2)C(OC)=O)c1\N=C\c1cccnc1
InChI:   InChI=1/C23H21N3O3S/c1-29-23(28)16-8-10-17(11-9-16)26-21(27)20-18-6-2-3-7-19(18)30-22(20)25-14-15-5-4-12-24-13-15/h4-5,8-14H,2-3,6-7H2,1H3,(H,26,27)/b25-14+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.505 g/mol  logS: -5.45702  SlogP: 4.81134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0442902  Sterimol/B1: 2.43377  Sterimol/B2: 4.51222  Sterimol/B3: 5.97594
  Sterimol/B4: 9.61892  Sterimol/L: 17.5199 
 
 Surface and Volume Properties
  Accessible surface: 705.521  Positive charged surface: 484.684  Negative charged surface: 220.837  Volume: 392.875
  Hydrophobic surface: 597.625  Hydrophilic surface: 107.896
 
 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.