logo   logo
logo Search | Help | MolPaint | Roadmap | Credits | Feedback


PUBCHEM-ZINC05141181

 MMsINC code: MMs03212834
Type: Neutral
Formula: C15H18N2O3S
SMILES:   S(C)C1Nc2c(cc(OC)c(OC)c2)C(=O)N2C1C=CC2
InChI:   InChI=1/C15H18N2O3S/c1-19-12-7-9-10(8-13(12)20-2)16-14(21-3)11-5-4-6-17(11)15(9)18/h4-5,7-8,11,14,16H,6H2,1-3H3/t11-,14+/m0/s1

Download   format file 
Drug Similarity  |  Similarity to PDB ligands  
This browser does not support Java Applets.
Get the latest Java Plug-in here.
download 2D Mol File



download 3D Mol File

Potential Energy
Epot(MMFF94)=146.913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.386 g/mol  logS: -2.99835  SlogP: 2.199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.126226  Sterimol/B1: 1.98947  Sterimol/B2: 3.55791  Sterimol/B3: 4.51859
  Sterimol/B4: 7.50635  Sterimol/L: 12.984 
 
 Surface and Volume Properties
  Accessible surface: 514.838  Positive charged surface: 378.648  Negative charged surface: 136.19  Volume: 282.75
  Hydrophobic surface: 393.343  Hydrophilic surface: 121.495
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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
  search links for this molecule:  
   

Ions/Tautomers related molecules: no related molecules available.