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PUBCHEM-ZINC01108189

 MMsINC code: MMs02771662
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+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=183.658 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: 0.316066  Sterimol/B1: 2.22983  Sterimol/B2: 2.44478  Sterimol/B3: 7.3234
  Sterimol/B4: 9.44196  Sterimol/L: 14.4477 
 
 Surface and Volume Properties
  Accessible surface: 640.975  Positive charged surface: 377.458  Negative charged surface: 263.518  Volume: 416
  Hydrophobic surface: 498.128  Hydrophilic surface: 142.847
 
 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.