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ASINEX-ZINC00040698

 MMsINC code: MMs00062609
Type: Neutral
Formula: C12H14N2O2S2
SMILES:   s1cccc1C1NC(=S)NC(C)=C1C(OCC)=O
InChI:   InChI=1/C12H14N2O2S2/c1-3-16-11(15)9-7(2)13-12(17)14-10(9)8-5-4-6-18-8/h4-6,10H,3H2,1-2H3,(H2,13,14,17)/t10-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.985 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.388 g/mol  logS: -3.86808  SlogP: 2.1995  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.157349  Sterimol/B1: 2.7727  Sterimol/B2: 3.16674  Sterimol/B3: 4.46811
  Sterimol/B4: 6.63476  Sterimol/L: 13.0859 
 
 Surface and Volume Properties
  Accessible surface: 476.923  Positive charged surface: 252.027  Negative charged surface: 224.896  Volume: 250.875
  Hydrophobic surface: 316.424  Hydrophilic surface: 160.499
 
 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.