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ASINEX-ZINC00218415

 MMsINC code: MMs00093755
Type: Neutral
Formula: C14H18N2O2S
SMILES:   s1c2CC(CCc2c(C(=O)N)c1NC(=O)C1CC1)C
InChI:   InChI=1/C14H18N2O2S/c1-7-2-5-9-10(6-7)19-14(11(9)12(15)17)16-13(18)8-3-4-8/h7-8H,2-6H2,1H3,(H2,15,17)(H,16,18)/t7-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.579 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.376 g/mol  logS: -3.71699  SlogP: 2.32024  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0465248  Sterimol/B1: 2.38889  Sterimol/B2: 2.81461  Sterimol/B3: 3.37006
  Sterimol/B4: 7.12154  Sterimol/L: 15.48 
 
 Surface and Volume Properties
  Accessible surface: 511.015  Positive charged surface: 342.433  Negative charged surface: 168.581  Volume: 263
  Hydrophobic surface: 320.592  Hydrophilic surface: 190.423
 
 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.