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ASINEX-ZINC04992614

 MMsINC code: MMs00424719
Type: Ionized
Formula: C12H11N2O3S-
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)/p-1/t9-,11+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.2913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 263.297 g/mol  logS: -2.83087  SlogP: 0.137984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0809857  Sterimol/B1: 2.51284  Sterimol/B2: 3.26893  Sterimol/B3: 3.39495
  Sterimol/B4: 9.11509  Sterimol/L: 12.4739 
 
 Surface and Volume Properties
  Accessible surface: 461.29  Positive charged surface: 232.092  Negative charged surface: 229.199  Volume: 234.375
  Hydrophobic surface: 231.852  Hydrophilic surface: 229.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 2  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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Parent related molecule:


MMs00424718
ASINEX-ZINC04992614