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ENAMINE-ZINC03187804

 MMsINC code: MMs01300003
Type: Neutral
Formula: C10H12N2O2S
SMILES:   s1cccc1C(=O)CNC1=NCCOC1
InChI:   InChI=1/C10H12N2O2S/c13-8(9-2-1-5-15-9)6-12-10-7-14-4-3-11-10/h1-2,5H,3-4,6-7H2,(H,11,12)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.1864 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 224.284 g/mol  logS: -2.05528  SlogP: 0.9491  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196204  Sterimol/B1: 2.72187  Sterimol/B2: 2.74476  Sterimol/B3: 3.70267
  Sterimol/B4: 3.89731  Sterimol/L: 14.7525 
 
 Surface and Volume Properties
  Accessible surface: 432.603  Positive charged surface: 280.402  Negative charged surface: 152.201  Volume: 203.75
  Hydrophobic surface: 353.578  Hydrophilic surface: 79.025
 
 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.