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COMGENEX-ZINC06870557

 MMsINC code: MMs01218408
Type: Neutral
Formula: C24H27N2O3S+
SMILES:   s1cccc1C(=O)NCC1[NH+](CCc2c1cc(OC)c(OC)c2)Cc1ccccc1
InChI:   InChI=1/C24H26N2O3S/c1-28-21-13-18-10-11-26(16-17-7-4-3-5-8-17)20(19(18)14-22(21)29-2)15-25-24(27)23-9-6-12-30-23/h3-9,12-14,20H,10-11,15-16H2,1-2H3,(H,25,27)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.2265 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.557 g/mol  logS: -5.03161  SlogP: 3.23947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.299245  Sterimol/B1: 2.24594  Sterimol/B2: 2.60712  Sterimol/B3: 7.1238
  Sterimol/B4: 10.2761  Sterimol/L: 15.7949 
 
 Surface and Volume Properties
  Accessible surface: 698.944  Positive charged surface: 472.553  Negative charged surface: 226.391  Volume: 414.625
  Hydrophobic surface: 654.164  Hydrophilic surface: 44.78
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01218409
COMGENEX-ZINC06870557