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OTAVA-ZINC01942625

 MMsINC code: MMs02571875
Type: Ionized
Formula: C17H23N2O5S+
SMILES:   s1c(C(OC)=O)c(C)c(C(OC)=O)c1NC(=O)C[NH+](CC=C)CC=C
InChI:   InChI=1/C17H22N2O5S/c1-6-8-19(9-7-2)10-12(20)18-15-13(16(21)23-4)11(3)14(25-15)17(22)24-5/h6-7H,1-2,8-10H2,3-5H3,(H,18,20)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4046 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.446 g/mol  logS: -3.49479  SlogP: 0.82512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048334  Sterimol/B1: 3.6729  Sterimol/B2: 3.74391  Sterimol/B3: 5.83258
  Sterimol/B4: 7.62257  Sterimol/L: 16.8079 
 
 Surface and Volume Properties
  Accessible surface: 655.631  Positive charged surface: 466.283  Negative charged surface: 189.348  Volume: 351.875
  Hydrophobic surface: 473.457  Hydrophilic surface: 182.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs02571874
OTAVA-ZINC01942625