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PUBCHEM-ZINC05835198

 MMsINC code: MMs03407658
Type: Ionized
Formula: C9H15N2O4S-
SMILES:   S(=O)(=O)([O-])CCCN1C=CN(C=C1)CCO
InChI:   InChI=1/C9H16N2O4S/c12-8-7-11-5-3-10(4-6-11)2-1-9-16(13,14)15/h3-6,12H,1-2,7-9H2,(H,13,14,15)/p-1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.51 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.295 g/mol  logS: 0.2949  SlogP: -0.526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735927  Sterimol/B1: 2.40504  Sterimol/B2: 2.89023  Sterimol/B3: 3.77174
  Sterimol/B4: 4.81021  Sterimol/L: 15.6134 
 
 Surface and Volume Properties
  Accessible surface: 450.875  Positive charged surface: 259.351  Negative charged surface: 191.523  Volume: 216.75
  Hydrophobic surface: 281.54  Hydrophilic surface: 169.335
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 3  Basic groups: 0
  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:


MMs03407657
PUBCHEM-ZINC05835198