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


FDA-ZINC03830609

 MMsINC code: MMs01726515
Type: Ionized
Formula: C15H22N3O4S-
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)/p-1/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)=76.6345 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.424 g/mol  logS: -3.07319  SlogP: -1.055  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945569  Sterimol/B1: 2.45522  Sterimol/B2: 3.43357  Sterimol/B3: 4.50438
  Sterimol/B4: 5.82995  Sterimol/L: 15.2799 
 
 Surface and Volume Properties
  Accessible surface: 549.812  Positive charged surface: 313.773  Negative charged surface: 205.349  Volume: 309.875
  Hydrophobic surface: 312.714  Hydrophilic surface: 237.098
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 2  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:  
   
Parent related molecule:


MMs01726514
FDA-ZINC03830609