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PUBCHEM-ZINC05192424

 MMsINC code: MMs03222490
Type: Neutral
Formula: C8H12N2O3S
SMILES:   S1CC2NC(=O)NC2C1CCC(O)=O
InChI:   InChI=1/C8H12N2O3S/c11-6(12)2-1-5-7-4(3-14-5)9-8(13)10-7/h4-5,7H,1-3H2,(H,11,12)(H2,9,10,13)/t4-,5-,7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=14.8646 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.261 g/mol  logS: -0.97342  SlogP: 0.0166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.104  Sterimol/B1: 2.41017  Sterimol/B2: 2.72122  Sterimol/B3: 4.08554
  Sterimol/B4: 6.1761  Sterimol/L: 12.0406 
 
 Surface and Volume Properties
  Accessible surface: 388.294  Positive charged surface: 257.61  Negative charged surface: 130.684  Volume: 183.625
  Hydrophobic surface: 154.076  Hydrophilic surface: 234.218
 
 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


MMs03222491
PUBCHEM-ZINC05192424