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PUBCHEM-ZINC06186176

 MMsINC code: MMs03587275
Type: Ionized
Formula: C22H30N3O3S+
SMILES:   S(CC(NC(=O)C)C(=O)NCC[NH+](C)C)c1ccc(OCc2ccccc2)cc1
InChI:   InChI=1/C22H29N3O3S/c1-17(26)24-21(22(27)23-13-14-25(2)3)16-29-20-11-9-19(10-12-20)28-15-18-7-5-4-6-8-18/h4-12,21H,13-16H2,1-3H3,(H,23,27)(H,24,26)/p+1/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.1338 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.566 g/mol  logS: -4.45056  SlogP: 1.3895  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0745782  Sterimol/B1: 2.18272  Sterimol/B2: 2.56789  Sterimol/B3: 5.8777
  Sterimol/B4: 11.0276  Sterimol/L: 19.6174 
 
 Surface and Volume Properties
  Accessible surface: 772.961  Positive charged surface: 530.873  Negative charged surface: 242.088  Volume: 423.25
  Hydrophobic surface: 600.538  Hydrophilic surface: 172.423
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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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Parent related molecule:


MMs03587274
PUBCHEM-ZINC06186176