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ALFAAESAR-ZINC03830318

 MMsINC code: MMs00024281
Type: Ionized
Formula: C10H15N2O3S-
SMILES:   S1CC2NC(=O)NC2C1CCCCC(=O)[O-]
InChI:   InChI=1/C10H16N2O3S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15)/p-1/t6-,7-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.4079 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 243.307 g/mol  logS: -1.63741  SlogP: -0.5379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502652  Sterimol/B1: 2.44433  Sterimol/B2: 2.56281  Sterimol/B3: 3.33442
  Sterimol/B4: 6.2626  Sterimol/L: 15.035 
 
 Surface and Volume Properties
  Accessible surface: 454.069  Positive charged surface: 291.741  Negative charged surface: 162.328  Volume: 217
  Hydrophobic surface: 203.036  Hydrophilic surface: 251.033
 
 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:


MMs00024280
ALFAAESAR-ZINC03830318