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CHEMDIV-ZINC06806476

 MMsINC code: MMs01033812
Type: Ionized
Formula: C18H23N2O2S+
SMILES:   s1c(ccc1C(=O)[O-])C[NH2+]C1CC[NH+](CC1)Cc1ccccc1
InChI:   InChI=1/C18H22N2O2S/c21-18(22)17-7-6-16(23-17)12-19-15-8-10-20(11-9-15)13-14-4-2-1-3-5-14/h1-7,15,19H,8-13H2,(H,21,22)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.7844 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.46 g/mol  logS: -3.48421  SlogP: -0.0447  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754313  Sterimol/B1: 3.00149  Sterimol/B2: 3.4079  Sterimol/B3: 4.04756
  Sterimol/B4: 6.57062  Sterimol/L: 18.1844 
 
 Surface and Volume Properties
  Accessible surface: 601.448  Positive charged surface: 369.589  Negative charged surface: 231.859  Volume: 327.75
  Hydrophobic surface: 469.927  Hydrophilic surface: 131.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 2
  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:


MMs01033811
CHEMDIV-ZINC06806476