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ASINEX-ZINC04992614

 MMsINC code: MMs00424718
Type: Neutral
Formula: C12H12N2O3S
SMILES:   S1CC(NC1c1ccccc1OCC#N)C(O)=O
InChI:   InChI=1/C12H12N2O3S/c13-5-6-17-10-4-2-1-3-8(10)11-14-9(7-18-11)12(15)16/h1-4,9,11,14H,6-7H2,(H,15,16)/t9-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.305 g/mol  logS: -2.57042  SlogP: 1.47268  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0536071  Sterimol/B1: 2.54437  Sterimol/B2: 3.20359  Sterimol/B3: 3.37733
  Sterimol/B4: 9.01882  Sterimol/L: 13.0257 
 
 Surface and Volume Properties
  Accessible surface: 466.285  Positive charged surface: 270.665  Negative charged surface: 195.62  Volume: 234.75
  Hydrophobic surface: 245.922  Hydrophilic surface: 220.363
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00424719
ASINEX-ZINC04992614