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CHEMBLOCK-ZINC00063974

 MMsINC code: MMs00492994
Type: Neutral
Formula: C16H18N2O2S
SMILES:   S1\C(=C\c2ccccc2O)\C(=O)N=C1N1CCCCCC1
InChI:   InChI=1/C16H18N2O2S/c19-13-8-4-3-7-12(13)11-14-15(20)17-16(21-14)18-9-5-1-2-6-10-18/h3-4,7-8,11,19H,1-2,5-6,9-10H2/b14-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.4686 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 302.398 g/mol  logS: -3.67341  SlogP: 3.2385  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0704154  Sterimol/B1: 2.50448  Sterimol/B2: 3.24265  Sterimol/B3: 4.39293
  Sterimol/B4: 5.5384  Sterimol/L: 15.3486 
 
 Surface and Volume Properties
  Accessible surface: 521.337  Positive charged surface: 343.273  Negative charged surface: 178.064  Volume: 285.75
  Hydrophobic surface: 387.024  Hydrophilic surface: 134.313
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.