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


KEYORGANICS-ZINC01398549

 MMsINC code: MMs02104934
Type: Neutral
Formula: C12H17N3O2S
SMILES:   S(C)c1nc(N2CCCC2)c(cn1)C(OCC)=O
InChI:   InChI=1/C12H17N3O2S/c1-3-17-11(16)9-8-13-12(18-2)14-10(9)15-6-4-5-7-15/h8H,3-7H2,1-2H3

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)=74.2165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.353 g/mol  logS: -3.41087  SlogP: 1.9754  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0851906  Sterimol/B1: 3.29848  Sterimol/B2: 3.43684  Sterimol/B3: 5.2815
  Sterimol/B4: 7.24534  Sterimol/L: 13.1032 
 
 Surface and Volume Properties
  Accessible surface: 509.558  Positive charged surface: 378.434  Negative charged surface: 131.124  Volume: 253.625
  Hydrophobic surface: 385.445  Hydrophilic surface: 124.113
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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: no related molecules available.