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ASINEX-ZINC00182955

 MMsINC code: MMs00086872
Type: Neutral
Formula: C15H20N2O3S
SMILES:   s1c(ccc1C)C1NC(=O)N(C)C(C)=C1C(OC(C)C)=O
InChI:   InChI=1/C15H20N2O3S/c1-8(2)20-14(18)12-10(4)17(5)15(19)16-13(12)11-7-6-9(3)21-11/h6-8,13H,1-5H3,(H,16,19)/t13-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=37.7474 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.402 g/mol  logS: -3.18605  SlogP: 3.07372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.183827  Sterimol/B1: 2.34747  Sterimol/B2: 2.43986  Sterimol/B3: 4.99761
  Sterimol/B4: 8.74588  Sterimol/L: 12.0319 
 
 Surface and Volume Properties
  Accessible surface: 522.77  Positive charged surface: 341.199  Negative charged surface: 181.571  Volume: 290
  Hydrophobic surface: 404.632  Hydrophilic surface: 118.138
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.