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IFLAB-ZINC04139261

 MMsINC code: MMs02021517
Type: Ionized
Formula: C15H23N2O2S+
SMILES:   s1cccc1C([NH+]1CCOCC1)C(NC(=O)C1CC1)C
InChI:   InChI=1/C15H22N2O2S/c1-11(16-15(18)12-4-5-12)14(13-3-2-10-20-13)17-6-8-19-9-7-17/h2-3,10-12,14H,4-9H2,1H3,(H,16,18)/p+1/t11-,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.8837 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.427 g/mol  logS: -2.13873  SlogP: 0.7145  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16784  Sterimol/B1: 2.01198  Sterimol/B2: 4.04839  Sterimol/B3: 5.80664
  Sterimol/B4: 6.98802  Sterimol/L: 13.7106 
 
 Surface and Volume Properties
  Accessible surface: 529.171  Positive charged surface: 363.551  Negative charged surface: 165.62  Volume: 295.75
  Hydrophobic surface: 421.214  Hydrophilic surface: 107.957
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs02021516
IFLAB-ZINC04139261