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PUBCHEM-ZINC05885139

MMsINC code: MMs03428507

Type: Neutral
Formula: C17H22N2OS
SMILES:   S(C(CC)C)C=1NC(=O)C=C(N=1)C(CC)c1ccccc1
InChI:   InChI=1/C17H22N2OS/c1-4-12(3)21-17-18-15(11-16(20)19-17)14(5-2)13-9-7-6-8-10-13/h6-12,14H,4-5H2,1-3H3,(H,18,19,20)/t12-,14-/m1/s1

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Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=31.1236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.442 g/mol  logS: -5.41579  SlogP: 4.0816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.298018  Sterimol/B1: 4.21459  Sterimol/B2: 5.18419  Sterimol/B3: 5.37837
  Sterimol/B4: 6.33568  Sterimol/L: 12.5636 
 
 Surface and Volume Properties
  Accessible surface: 527.747  Positive charged surface: 320.035  Negative charged surface: 207.712  Volume: 305
  Hydrophobic surface: 366.1  Hydrophilic surface: 161.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.