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


CHEMDIV-ZINC06941435

 MMsINC code: MMs01066249
Type: Neutral
Formula: C19H23N3O4S
SMILES:   S(=O)(=O)(NC1CCCC(C)C1C)c1cc2-c3n(cnc3C(Oc2cc1)=O)C
InChI:   InChI=1/C19H23N3O4S/c1-11-5-4-6-15(12(11)2)21-27(24,25)13-7-8-16-14(9-13)18-17(19(23)26-16)20-10-22(18)3/h7-12,15,21H,4-6H2,1-3H3/t11-,12-,15+/m1/s1

Download   format file 
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)=87.927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.476 g/mol  logS: -5.33762  SlogP: 3.0819  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.20105  Sterimol/B1: 2.20737  Sterimol/B2: 4.35157  Sterimol/B3: 6.3748
  Sterimol/B4: 7.34495  Sterimol/L: 14.2607 
 
 Surface and Volume Properties
  Accessible surface: 576.574  Positive charged surface: 354.187  Negative charged surface: 222.387  Volume: 349.375
  Hydrophobic surface: 379.334  Hydrophilic surface: 197.24
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.