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CHEMSTAR-ZINC04553408

 MMsINC code: MMs01117303
Type: Ionized
Formula: C21H28N3O3S+
SMILES:   s1c2c(CCC2)c(C(=O)Nc2ccc(OC)cc2)c1NC(=O)C[NH2+]C(C)(C)C
InChI:   InChI=1/C21H27N3O3S/c1-21(2,3)22-12-17(25)24-20-18(15-6-5-7-16(15)28-20)19(26)23-13-8-10-14(27-4)11-9-13/h8-11,22H,5-7,12H2,1-4H3,(H,23,26)(H,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.5493 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.539 g/mol  logS: -4.87012  SlogP: 2.79804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0793705  Sterimol/B1: 2.42129  Sterimol/B2: 4.90176  Sterimol/B3: 7.44522
  Sterimol/B4: 9.49433  Sterimol/L: 16.097 
 
 Surface and Volume Properties
  Accessible surface: 707.416  Positive charged surface: 500.484  Negative charged surface: 206.932  Volume: 395.375
  Hydrophobic surface: 565.353  Hydrophilic surface: 142.063
 
 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:


MMs01117302
CHEMSTAR-ZINC04553408