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IFLAB-ZINC00971248

 MMsINC code: MMs01982790
Type: Neutral
Formula: C25H25N3O4S
SMILES:   S(=O)(=O)(N1CCCCC1)c1ccc(cc1)C(=O)Nc1c2c3c(ccc2)C(=O)N(c3cc1
)CC
InChI:   InChI=1/C25H25N3O4S/c1-2-28-22-14-13-21(19-7-6-8-20(23(19)22)25(28)30)26-24(29)17-9-11-18(12-10-17)33(31,32)27-15-4-3-5-16-27/h6-14H,2-5,15-16H2,1H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 463.558 g/mol  logS: -6.44617  SlogP: 4.2468  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0305233  Sterimol/B1: 2.30283  Sterimol/B2: 4.07308  Sterimol/B3: 4.1336
  Sterimol/B4: 7.99799  Sterimol/L: 21.2617 
 
 Surface and Volume Properties
  Accessible surface: 721.297  Positive charged surface: 434.7  Negative charged surface: 277.549  Volume: 421.875
  Hydrophobic surface: 571.352  Hydrophilic surface: 149.945
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.