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CHEMSTAR-ZINC02985303

 MMsINC code: MMs01082603
Type: Neutral
Formula: C24H25N3O2S
SMILES:   S=C(Nc1ccc(cc1)Cc1ccncc1)NC(=O)c1cc(OCCCC)ccc1
InChI:   InChI=1/C24H25N3O2S/c1-2-3-15-29-22-6-4-5-20(17-22)23(28)27-24(30)26-21-9-7-18(8-10-21)16-19-11-13-25-14-12-19/h4-14,17H,2-3,15-16H2,1H3,(H2,26,27,28,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=151.824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -6.77118  SlogP: 4.97807  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0181952  Sterimol/B1: 2.57615  Sterimol/B2: 3.56824  Sterimol/B3: 4.37358
  Sterimol/B4: 6.19742  Sterimol/L: 25.3464 
 
 Surface and Volume Properties
  Accessible surface: 747.457  Positive charged surface: 491.945  Negative charged surface: 255.512  Volume: 412
  Hydrophobic surface: 593.276  Hydrophilic surface: 154.181
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.