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


IFLAB-ZINC05254240

 MMsINC code: MMs02084815
Type: Neutral
Formula: C18H25N5O2S2
SMILES:   s1ccnc1NC(=O)CSC1=NC(=O)N(C2=C1CCC2)CCN(CC)CC
InChI:   InChI=1/C18H25N5O2S2/c1-3-22(4-2)9-10-23-14-7-5-6-13(14)16(21-18(23)25)27-12-15(24)20-17-19-8-11-26-17/h8,11H,3-7,9-10,12H2,1-2H3,(H,19,20,24)

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)=53.2823 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.563 g/mol  logS: -4.0514  SlogP: 3.4287  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0399923  Sterimol/B1: 2.42964  Sterimol/B2: 5.07475  Sterimol/B3: 5.39635
  Sterimol/B4: 5.64421  Sterimol/L: 20.7099 
 
 Surface and Volume Properties
  Accessible surface: 682.874  Positive charged surface: 460.931  Negative charged surface: 221.943  Volume: 376.5
  Hydrophobic surface: 482.084  Hydrophilic surface: 200.79
 
 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


MMs02084816
IFLAB-ZINC05254240