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PUBCHEM-ZINC05887538

 MMsINC code: MMs03429814
Type: Ionized
Formula: C9H15N2O4S-
SMILES:   SCC(NC(=O)CCC)C(=O)NCC(=O)[O-]
InChI:   InChI=1/C9H16N2O4S/c1-2-3-7(12)11-6(5-16)9(15)10-4-8(13)14/h6,16H,2-5H2,1H3,(H,10,15)(H,11,12)(H,13,14)/p-1/t6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=25.7315 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 247.295 g/mol  logS: -1.90478  SlogP: -1.9328  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0479604  Sterimol/B1: 2.71014  Sterimol/B2: 3.06022  Sterimol/B3: 3.34621
  Sterimol/B4: 6.43109  Sterimol/L: 16.1568 
 
 Surface and Volume Properties
  Accessible surface: 474.145  Positive charged surface: 274.08  Negative charged surface: 200.065  Volume: 222.5
  Hydrophobic surface: 229.364  Hydrophilic surface: 244.781
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 2  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs03429813
PUBCHEM-ZINC05887538