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


IFLAB-ZINC04376202

 MMsINC code: MMs02050099
Type: Neutral
Formula: C18H17N5O3S2
SMILES:   s1ccnc1NC(=O)CSC1=NC=C(C(=O)Nc2ccc(cc2)C)C(=O)N1C
InChI:   InChI=1/C18H17N5O3S2/c1-11-3-5-12(6-4-11)21-15(25)13-9-20-18(23(2)16(13)26)28-10-14(24)22-17-19-7-8-27-17/h3-9H,10H2,1-2H3,(H,21,25)(H,19,22,24)

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)=62.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.498 g/mol  logS: -5.55619  SlogP: 2.47382  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00708033  Sterimol/B1: 2.43488  Sterimol/B2: 2.84519  Sterimol/B3: 3.04455
  Sterimol/B4: 6.47608  Sterimol/L: 23.4367 
 
 Surface and Volume Properties
  Accessible surface: 674.693  Positive charged surface: 433.272  Negative charged surface: 241.421  Volume: 361.375
  Hydrophobic surface: 497.422  Hydrophilic surface: 177.271
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.