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ENAMINE-ZINC03491248

 MMsINC code: MMs01471398
Type: Ionized
Formula: C23H28N3O5S+
SMILES:   S(=O)(=O)(NCc1occc1)c1ccc(cc1)C(=O)NCC([NH+](C)C)c1ccccc1OC
InChI:   InChI=1/C23H27N3O5S/c1-26(2)21(20-8-4-5-9-22(20)30-3)16-24-23(27)17-10-12-19(13-11-17)32(28,29)25-15-18-7-6-14-31-18/h4-14,21,25H,15-16H2,1-3H3,(H,24,27)/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.3411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 458.559 g/mol  logS: -4.58024  SlogP: 1.7442  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0798325  Sterimol/B1: 2.43129  Sterimol/B2: 4.58121  Sterimol/B3: 6.23868
  Sterimol/B4: 6.74184  Sterimol/L: 20.8867 
 
 Surface and Volume Properties
  Accessible surface: 757.123  Positive charged surface: 492.425  Negative charged surface: 264.698  Volume: 437.25
  Hydrophobic surface: 601.216  Hydrophilic surface: 155.907
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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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MMs01471397
ENAMINE-ZINC03491248