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ASINEX-ZINC00308408

 MMsINC code: MMs00115429
Type: Neutral
Formula: C9H12N2O3S
SMILES:   S=C1NC(CCC(O)=O)C(=O)N1CC=C
InChI:   InChI=1/C9H12N2O3S/c1-2-5-11-8(14)6(10-9(11)15)3-4-7(12)13/h2,6H,1,3-5H2,(H,10,15)(H,12,13)/t6-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=5.02471 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.272 g/mol  logS: -1.84521  SlogP: 0.1225  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630404  Sterimol/B1: 3.03579  Sterimol/B2: 3.29751  Sterimol/B3: 4.15074
  Sterimol/B4: 4.60534  Sterimol/L: 14.6734 
 
 Surface and Volume Properties
  Accessible surface: 433.853  Positive charged surface: 239.178  Negative charged surface: 194.675  Volume: 202
  Hydrophobic surface: 156.679  Hydrophilic surface: 277.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  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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Ions/Tautomers related molecules


MMs00115430
ASINEX-ZINC00308408