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


FDA-ZINC03830610

 MMsINC code: MMs01726516
Type: Neutral
Formula: C15H23N3O4S
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)C1(N)CCCCC1
InChI:   InChI=1/C15H23N3O4S/c1-14(2)9(12(20)21)18-10(19)8(11(18)23-14)17-13(22)15(16)6-4-3-5-7-15/h8-9,11H,3-7,16H2,1-2H3,(H,17,22)(H,20,21)/t8-,9-,11-/m1/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)=169.221 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.432 g/mol  logS: -2.81274  SlogP: 0.2797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.200631  Sterimol/B1: 2.46986  Sterimol/B2: 4.26915  Sterimol/B3: 4.68121
  Sterimol/B4: 6.13572  Sterimol/L: 13.0227 
 
 Surface and Volume Properties
  Accessible surface: 499.9  Positive charged surface: 299.991  Negative charged surface: 162.56  Volume: 302.625
  Hydrophobic surface: 280.338  Hydrophilic surface: 219.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01726517
FDA-ZINC03830610