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NCID-ZINC01668386

 MMsINC code: MMs02304480
Type: Ionized
Formula: C25H32NO2S+
SMILES:   s1cccc1C(O)(Cc1ccc(cc1)C)c1ccc(OCC[NH+](CC)CC)cc1
InChI:   InChI=1/C25H31NO2S/c1-4-26(5-2)16-17-28-23-14-12-22(13-15-23)25(27,24-7-6-18-29-24)19-21-10-8-20(3)9-11-21/h6-15,18,27H,4-5,16-17,19H2,1-3H3/p+1/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.0426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.602 g/mol  logS: -5.61206  SlogP: 4.15009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993742  Sterimol/B1: 3.80398  Sterimol/B2: 3.90335  Sterimol/B3: 5.01001
  Sterimol/B4: 9.69987  Sterimol/L: 15.1564 
 
 Surface and Volume Properties
  Accessible surface: 738.086  Positive charged surface: 481.151  Negative charged surface: 256.935  Volume: 432.375
  Hydrophobic surface: 665.027  Hydrophilic surface: 73.059
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02304479
NCID-ZINC01668386