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


NCID-ZINC00007106

 MMsINC code: MMs02212921
Type: Tautomer
Formula: C16H20ClN3S
SMILES:   Clc1c2CN(CC=C(C)C)C(CN3c2c(NC3=S)cc1)C
InChI:   InChI=1/C16H20ClN3S/c1-10(2)6-7-19-9-12-13(17)4-5-14-15(12)20(8-11(19)3)16(21)18-14/h4-6,11H,7-9H2,1-3H3,(H,18,21)/t11-/m1/s1

Download   format file 
Drug Similarity  |  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)=110.782 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 321.876 g/mol  logS: -5.19296  SlogP: 4.2935  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0819894  Sterimol/B1: 2.33408  Sterimol/B2: 3.2761  Sterimol/B3: 3.3157
  Sterimol/B4: 8.94253  Sterimol/L: 14.1535 
 
 Surface and Volume Properties
  Accessible surface: 530.441  Positive charged surface: 306.076  Negative charged surface: 224.365  Volume: 303.125
  Hydrophobic surface: 396.053  Hydrophilic surface: 134.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:  
   
Parent related molecule:


MMs02212920
NCID-ZINC00007106