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CHEMBLOCK-ZINC04474083

 MMsINC code: MMs00552432
Type: Neutral
Formula: C17H20N2O2S
SMILES:   S1\C(=C/c2ccc(OC)cc2)\C(=O)N=C1N1CCC(CC1)C
InChI:   InChI=1/C17H20N2O2S/c1-12-7-9-19(10-8-12)17-18-16(20)15(22-17)11-13-3-5-14(21-2)6-4-13/h3-6,11-12H,7-10H2,1-2H3/b15-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.8354 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.425 g/mol  logS: -4.39919  SlogP: 3.3974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0340401  Sterimol/B1: 2.45199  Sterimol/B2: 3.65644  Sterimol/B3: 4.59542
  Sterimol/B4: 4.89328  Sterimol/L: 18.57 
 
 Surface and Volume Properties
  Accessible surface: 567.338  Positive charged surface: 396.822  Negative charged surface: 170.516  Volume: 304
  Hydrophobic surface: 436.082  Hydrophilic surface: 131.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.