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


PUBCHEM-ZINC00325464

 MMsINC code: MMs02654711
Type: Neutral
Formula: C14H21N3O2S
SMILES:   s1ccnc1NC(=O)CN(C(=O)C1CCC1)CC(C)C
InChI:   InChI=1/C14H21N3O2S/c1-10(2)8-17(13(19)11-4-3-5-11)9-12(18)16-14-15-6-7-20-14/h6-7,10-11H,3-5,8-9H2,1-2H3,(H,15,16,18)

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)=69.6136 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.407 g/mol  logS: -2.67975  SlogP: 2.3663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100747  Sterimol/B1: 2.85077  Sterimol/B2: 3.93727  Sterimol/B3: 4.11379
  Sterimol/B4: 6.67399  Sterimol/L: 14.8901 
 
 Surface and Volume Properties
  Accessible surface: 530.598  Positive charged surface: 252.333  Negative charged surface: 139.018  Volume: 282.375
  Hydrophobic surface: 409.468  Hydrophilic surface: 121.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.