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PUBCHEM-ZINC02729376

 MMsINC code: MMs02912796
Type: Neutral
Formula: C25H26N2O4S
SMILES:   S(=O)(=O)(NC(=O)Cc1cc(ccc1)C)c1ccc(cc1)CNC(=O)Cc1cc(ccc1)C
InChI:   InChI=1/C25H26N2O4S/c1-18-5-3-7-21(13-18)15-24(28)26-17-20-9-11-23(12-10-20)32(30,31)27-25(29)16-22-8-4-6-19(2)14-22/h3-14H,15-17H2,1-2H3,(H,26,28)(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.3675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 450.559 g/mol  logS: -6.56277  SlogP: 3.47628  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0411304  Sterimol/B1: 2.98908  Sterimol/B2: 3.49633  Sterimol/B3: 4.79396
  Sterimol/B4: 9.31492  Sterimol/L: 20.6583 
 
 Surface and Volume Properties
  Accessible surface: 790.991  Positive charged surface: 466.542  Negative charged surface: 324.448  Volume: 425.5
  Hydrophobic surface: 645.796  Hydrophilic surface: 145.195
 
 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.