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CHEMBRIDGE-ZINC04845223

 MMsINC code: MMs00801572
Type: Ionized
Formula: C22H28N3O3S+
SMILES:   s1c2c(CCC2)c(C(=O)Nc2ccc(cc2C)C)c1NC(=O)C[NH+]1CCOCC1
InChI:   InChI=1/C22H27N3O3S/c1-14-6-7-17(15(2)12-14)23-21(27)20-16-4-3-5-18(16)29-22(20)24-19(26)13-25-8-10-28-11-9-25/h6-7,12H,3-5,8-11,13H2,1-2H3,(H,23,27)(H,24,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.859 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.55 g/mol  logS: -4.89493  SlogP: 1.95948  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116455  Sterimol/B1: 1.98301  Sterimol/B2: 3.50228  Sterimol/B3: 4.76547
  Sterimol/B4: 13.3552  Sterimol/L: 15.9364 
 
 Surface and Volume Properties
  Accessible surface: 698.818  Positive charged surface: 496.779  Negative charged surface: 202.039  Volume: 400.875
  Hydrophobic surface: 608.327  Hydrophilic surface: 90.491
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00801571
CHEMBRIDGE-ZINC04845223