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PUBCHEM-ZINC05851657

 MMsINC code: MMs03417109
Type: Ionized
Formula: C11H17N2O3S-
SMILES:   S1CC2NC(=O)NC2C1CCCCCC(=O)[O-]
InChI:   InChI=1/C11H18N2O3S/c14-9(15)5-3-1-2-4-8-10-7(6-17-8)12-11(16)13-10/h7-8,10H,1-6H2,(H,14,15)(H2,12,13,16)/p-1/t7-,8-,10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=11.3336 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.334 g/mol  logS: -2.15263  SlogP: -0.1478  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0463929  Sterimol/B1: 2.39107  Sterimol/B2: 2.78565  Sterimol/B3: 3.90502
  Sterimol/B4: 6.16085  Sterimol/L: 15.884 
 
 Surface and Volume Properties
  Accessible surface: 484.715  Positive charged surface: 322.285  Negative charged surface: 162.429  Volume: 234
  Hydrophobic surface: 245.186  Hydrophilic surface: 239.529
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  Acid groups: 2  Basic groups: 0
  Chiral centers: 3
 
 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:


MMs03417108
PUBCHEM-ZINC05851657