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NCID-ZINC01702634

 MMsINC code: MMs02331908
Type: Ionized
Formula: C8H12NO3S-
SMILES:   S1CC(=O)NC1CCCCC(=O)[O-]
InChI:   InChI=1/C8H13NO3S/c10-6-5-13-7(9-6)3-1-2-4-8(11)12/h7H,1-5H2,(H,9,10)(H,11,12)/p-1/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=2.20124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.254 g/mol  logS: -1.52808  SlogP: -0.5142  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910999  Sterimol/B1: 2.13476  Sterimol/B2: 3.1207  Sterimol/B3: 3.50856
  Sterimol/B4: 4.57632  Sterimol/L: 13.0526 
 
 Surface and Volume Properties
  Accessible surface: 397.576  Positive charged surface: 231.356  Negative charged surface: 166.219  Volume: 180
  Hydrophobic surface: 181.884  Hydrophilic surface: 215.692
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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:


MMs02331907
NCID-ZINC01702634