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ASINEX-ZINC00073761

 MMsINC code: MMs00069510
Type: Neutral
Formula: C12H14N2O3S
SMILES:   s1ccc(C)c1C1NC(=O)NC(C)=C1C(OC)=O
InChI:   InChI=1/C12H14N2O3S/c1-6-4-5-18-10(6)9-8(11(15)17-3)7(2)13-12(16)14-9/h4-5,9H,1-3H3,(H2,13,14,16)/t9-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=13.0555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.321 g/mol  logS: -2.4847  SlogP: 1.95292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.247684  Sterimol/B1: 2.07183  Sterimol/B2: 5.17971  Sterimol/B3: 5.68098
  Sterimol/B4: 5.97697  Sterimol/L: 11.1157 
 
 Surface and Volume Properties
  Accessible surface: 452.052  Positive charged surface: 269.62  Negative charged surface: 182.432  Volume: 238.125
  Hydrophobic surface: 331.254  Hydrophilic surface: 120.798
 
 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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Ions/Tautomers related molecules: no related molecules available.