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PUBCHEM-ZINC03906427

 MMsINC code: MMs03084071
Type: Tautomer
Formula: C11H12N2O2S
SMILES:   s1cccc1C(=O)\C=C\1/NCC(NC/1=O)C
InChI:   InChI=1/C11H12N2O2S/c1-7-6-12-8(11(15)13-7)5-9(14)10-3-2-4-16-10/h2-5,7,12H,6H2,1H3,(H,13,15)/b8-5+/t7-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.987 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 236.295 g/mol  logS: -2.48339  SlogP: 0.9226  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0286688  Sterimol/B1: 2.51026  Sterimol/B2: 2.9237  Sterimol/B3: 3.2271
  Sterimol/B4: 4.37723  Sterimol/L: 14.6558 
 
 Surface and Volume Properties
  Accessible surface: 436.346  Positive charged surface: 257.253  Negative charged surface: 179.093  Volume: 214
  Hydrophobic surface: 303.516  Hydrophilic surface: 132.83
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs03084070
PUBCHEM-ZINC03906427