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


OTAVA-ZINC01930788

 MMsINC code: MMs02568692
Type: Neutral
Formula: C15H24N2O3S
SMILES:   s1c(C)c(C)c(C(OCC)=O)c1NC(=O)CNC(CC)C
InChI:   InChI=1/C15H24N2O3S/c1-6-9(3)16-8-12(18)17-14-13(15(19)20-7-2)10(4)11(5)21-14/h9,16H,6-8H2,1-5H3,(H,17,18)/t9-/m0/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)=71.1457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.434 g/mol  logS: -3.35791  SlogP: 2.86824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559089  Sterimol/B1: 2.47645  Sterimol/B2: 4.97136  Sterimol/B3: 5.10241
  Sterimol/B4: 7.61783  Sterimol/L: 15.2843 
 
 Surface and Volume Properties
  Accessible surface: 605.741  Positive charged surface: 396.324  Negative charged surface: 209.417  Volume: 306.875
  Hydrophobic surface: 464.35  Hydrophilic surface: 141.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs02568693
OTAVA-ZINC01930788