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CHEMDIV-ZINC01801797

 MMsINC code: MMs00868609
Type: Neutral
Formula: C12H14N2OS
SMILES:   s1c2CCCCCc2c2c1N=C(NC2=O)C
InChI:   InChI=1/C12H14N2OS/c1-7-13-11(15)10-8-5-3-2-4-6-9(8)16-12(10)14-7/h2-6H2,1H3,(H,13,14,15)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.2085 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.323 g/mol  logS: -3.76785  SlogP: 2.81024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487115  Sterimol/B1: 3.07037  Sterimol/B2: 3.08231  Sterimol/B3: 4.1579
  Sterimol/B4: 4.50994  Sterimol/L: 13.2742 
 
 Surface and Volume Properties
  Accessible surface: 420.588  Positive charged surface: 276.599  Negative charged surface: 143.99  Volume: 218
  Hydrophobic surface: 336.431  Hydrophilic surface: 84.157
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.