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


CHEMBRIDGE-ZINC01127255

 MMsINC code: MMs00666084
Type: Neutral
Formula: C17H18N4O3S
SMILES:   s1c(nnc1NC(=O)CCN1C(=O)c2c(cccc2)C1=O)CC(C)C
InChI:   InChI=1/C17H18N4O3S/c1-10(2)9-14-19-20-17(25-14)18-13(22)7-8-21-15(23)11-5-3-4-6-12(11)16(21)24/h3-6,10H,7-9H2,1-2H3,(H,18,20,22)

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)=39.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 358.422 g/mol  logS: -4.97579  SlogP: 2.36137  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0229556  Sterimol/B1: 3.02822  Sterimol/B2: 3.85582  Sterimol/B3: 3.89279
  Sterimol/B4: 4.08994  Sterimol/L: 20.9491 
 
 Surface and Volume Properties
  Accessible surface: 620.575  Positive charged surface: 362.637  Negative charged surface: 257.938  Volume: 325.875
  Hydrophobic surface: 415.106  Hydrophilic surface: 205.469
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.