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


OTAVA-ZINC05554014

 MMsINC code: MMs02601696
Type: Neutral
Formula: C18H18ClN3O2S
SMILES:   Clc1cccc(NC(=O)C(N2C=Nc3sc(C)c(c3C2=O)C)C)c1C
InChI:   InChI=1/C18H18ClN3O2S/c1-9-12(4)25-17-15(9)18(24)22(8-20-17)11(3)16(23)21-14-7-5-6-13(19)10(14)2/h5-8,11H,1-4H3,(H,21,23)/t11-/m1/s1

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)=79.8465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.88 g/mol  logS: -5.63901  SlogP: 4.46956  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0641588  Sterimol/B1: 1.98692  Sterimol/B2: 4.915  Sterimol/B3: 5.19139
  Sterimol/B4: 6.15223  Sterimol/L: 18.6363 
 
 Surface and Volume Properties
  Accessible surface: 599.42  Positive charged surface: 301.644  Negative charged surface: 297.776  Volume: 333.875
  Hydrophobic surface: 505.815  Hydrophilic surface: 93.605
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.