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PUBCHEM-ZINC06198600

 MMsINC code: MMs03606548
Type: Ionized
Formula: C23H28N3O5S+
SMILES:   S(=O)(=O)(N(C)C)c1ccc(cc1)/C(/O)=C\1/C(N(CC[NH+](C)C)C(=O)C/
1=O)c1ccccc1
InChI:   InChI=1/C23H27N3O5S/c1-24(2)14-15-26-20(16-8-6-5-7-9-16)19(22(28)23(26)29)21(27)17-10-12-18(13-11-17)32(30,31)25(3)4/h5-13,20,27H,14-15H2,1-4H3/p+1/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.2612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.559 g/mol  logS: -3.64966  SlogP: 0.5986  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.172561  Sterimol/B1: 2.90419  Sterimol/B2: 4.19862  Sterimol/B3: 6.79391
  Sterimol/B4: 7.68071  Sterimol/L: 17.9054 
 
 Surface and Volume Properties
  Accessible surface: 710.448  Positive charged surface: 505.068  Negative charged surface: 205.38  Volume: 433.125
  Hydrophobic surface: 473.48  Hydrophilic surface: 236.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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:


MMs03606541
PUBCHEM-ZINC06198600