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CHEMBRIDGE-ZINC02024098

 MMsINC code: MMs00700511
Type: Ionized
Formula: C18H29N2O3S+
SMILES:   s1c2c(CCCC2)c(C(OCC)=O)c1NC(=O)C[NH2+]CCC(C)C
InChI:   InChI=1/C18H28N2O3S/c1-4-23-18(22)16-13-7-5-6-8-14(13)24-17(16)20-15(21)11-19-10-9-12(2)3/h12,19H,4-11H2,1-3H3,(H,20,21)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.7586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.507 g/mol  logS: -4.6517  SlogP: 2.35154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0210907  Sterimol/B1: 2.56465  Sterimol/B2: 2.60313  Sterimol/B3: 3.45617
  Sterimol/B4: 9.84736  Sterimol/L: 19.5633 
 
 Surface and Volume Properties
  Accessible surface: 667.281  Positive charged surface: 507.636  Negative charged surface: 159.645  Volume: 355.875
  Hydrophobic surface: 517.661  Hydrophilic surface: 149.62
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00700510
CHEMBRIDGE-ZINC02024098