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


CHEMDIV-ZINC07006931

 MMsINC code: MMs01071738
Type: Neutral
Formula: C18H25N5O4S
SMILES:   S(=O)(=O)(N1CCN(CC1)c1ncccn1)c1c(C(OCC)=O)c(n(C)c1C)C
InChI:   InChI=1/C18H25N5O4S/c1-5-27-17(24)15-13(2)21(4)14(3)16(15)28(25,26)23-11-9-22(10-12-23)18-19-7-6-8-20-18/h6-8H,5,9-12H2,1-4H3

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)=101.233 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.495 g/mol  logS: -2.34658  SlogP: 1.47874  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.078583  Sterimol/B1: 2.5525  Sterimol/B2: 3.05718  Sterimol/B3: 4.97901
  Sterimol/B4: 10.171  Sterimol/L: 17.2498 
 
 Surface and Volume Properties
  Accessible surface: 658.483  Positive charged surface: 486.829  Negative charged surface: 171.654  Volume: 373.5
  Hydrophobic surface: 526.098  Hydrophilic surface: 132.385
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.