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PUBCHEM-ZINC01108190

 MMsINC code: MMs02771663
Type: Neutral
Formula: C25H31NO3S
SMILES:   S(=O)(=O)(NC1CC(CC)C(CC)=C(CC)C(=O)c2c1cccc2)c1ccc(cc1)C
InChI:   InChI=1/C25H31NO3S/c1-5-18-16-24(26-30(28,29)19-14-12-17(4)13-15-19)22-10-8-9-11-23(22)25(27)21(7-3)20(18)6-2/h8-15,18,24,26H,5-7,16H2,1-4H3/b21-20+/t18-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=199.427 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.593 g/mol  logS: -6.91617  SlogP: 5.83932  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.199636  Sterimol/B1: 2.49295  Sterimol/B2: 3.58575  Sterimol/B3: 5.37162
  Sterimol/B4: 10.2172  Sterimol/L: 15.0912 
 
 Surface and Volume Properties
  Accessible surface: 637.679  Positive charged surface: 359.355  Negative charged surface: 278.323  Volume: 413.75
  Hydrophobic surface: 498.285  Hydrophilic surface: 139.394
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.