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NCID-ZINC01544683

 MMsINC code: MMs02218961
Type: Ionized
Formula: C28H30NO4S+
SMILES:   s1c2c(ccc(O)c2)c(Oc2ccc(OCC[NH+]3CCCCC3)cc2)c1-c1ccc(OC)cc1
InChI:   InChI=1/C28H29NO4S/c1-31-22-8-5-20(6-9-22)28-27(25-14-7-21(30)19-26(25)34-28)33-24-12-10-23(11-13-24)32-18-17-29-15-3-2-4-16-29/h5-14,19,30H,2-4,15-18H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.2623 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 476.617 g/mol  logS: -7.42966  SlogP: 5.5224  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0738466  Sterimol/B1: 2.5054  Sterimol/B2: 3.15996  Sterimol/B3: 5.10377
  Sterimol/B4: 14.2644  Sterimol/L: 17.8982 
 
 Surface and Volume Properties
  Accessible surface: 807.581  Positive charged surface: 562.449  Negative charged surface: 242.339  Volume: 466.125
  Hydrophobic surface: 729.263  Hydrophilic surface: 78.318
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs02218960
NCID-ZINC01544683