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


IBS-ZINC06754775

 MMsINC code: MMs01967485
Type: Neutral
Formula: C16H23N3O4S
SMILES:   s1c2c(CCCC2)c(C(OC)=O)c1NC(=O)C(=O)NCCN(C)C
InChI:   InChI=1/C16H23N3O4S/c1-19(2)9-8-17-13(20)14(21)18-15-12(16(22)23-3)10-6-4-5-7-11(10)24-15/h4-9H2,1-3H3,(H,17,20)(H,18,21)

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)=84.5435 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.443 g/mol  logS: -3.09298  SlogP: 1.02974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0208305  Sterimol/B1: 2.41095  Sterimol/B2: 4.15641  Sterimol/B3: 5.51598
  Sterimol/B4: 5.65379  Sterimol/L: 19.2864 
 
 Surface and Volume Properties
  Accessible surface: 631.043  Positive charged surface: 489.884  Negative charged surface: 141.159  Volume: 327.875
  Hydrophobic surface: 505.294  Hydrophilic surface: 125.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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
  search links for this molecule:  
   

Ions/Tautomers related molecules


MMs01967486
IBS-ZINC06754775