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


PUBCHEM-ZINC05415549

 MMsINC code: MMs03261831
Type: Neutral
Formula: C15H23N3O4S
SMILES:   S1C2N(C(C(O)=O)C1(C)C)C(=O)C2NC(=O)NC1CCCCC1
InChI:   InChI=1/C15H23N3O4S/c1-15(2)10(13(20)21)18-11(19)9(12(18)23-15)17-14(22)16-8-6-4-3-5-7-8/h8-10,12H,3-7H2,1-2H3,(H,20,21)(H2,16,17,22)/t9-,10+,12-/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)=82.1606 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.432 g/mol  logS: -2.9626  SlogP: 1.1338  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0755718  Sterimol/B1: 2.5012  Sterimol/B2: 4.10226  Sterimol/B3: 4.14919
  Sterimol/B4: 5.70645  Sterimol/L: 16.4476 
 
 Surface and Volume Properties
  Accessible surface: 574.534  Positive charged surface: 345.924  Negative charged surface: 194.261  Volume: 308.625
  Hydrophobic surface: 333.5  Hydrophilic surface: 241.034
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03261832
PUBCHEM-ZINC05415549