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ALFAAESAR-ZINC03830318

 MMsINC code: MMs00024280
Type: Neutral
Formula: C10H16N2O3S
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)/t6-,7-,9+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.1613 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.315 g/mol  logS: -1.37696  SlogP: 0.7968  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460855  Sterimol/B1: 2.29064  Sterimol/B2: 2.59308  Sterimol/B3: 3.25685
  Sterimol/B4: 6.1928  Sterimol/L: 15.2521 
 
 Surface and Volume Properties
  Accessible surface: 453.357  Positive charged surface: 312.227  Negative charged surface: 141.129  Volume: 218.25
  Hydrophobic surface: 205.678  Hydrophilic surface: 247.679
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00024281
ALFAAESAR-ZINC03830318