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


CHEMDIV-ZINC06914941

 MMsINC code: MMs01060684
Type: Ionized
Formula: C20H21N4O3S-
SMILES:   S(=O)([O-])(=[NH])c1ccc(cc1)CCNC1=NC=CN(C1=O)c1cc(C)c(cc1)C
InChI:   InChI=1/C20H21N4O3S/c1-14-3-6-17(13-15(14)2)24-12-11-23-19(20(24)25)22-10-9-16-4-7-18(8-5-16)28(21,26)27/h3-8,11-13H,9-10H2,1-2H3,(H2-,21,22,23,26,27)/q-1

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)=98.677 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.479 g/mol  logS: -4.96469  SlogP: 2.32361  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0230017  Sterimol/B1: 2.78934  Sterimol/B2: 3.58941  Sterimol/B3: 3.67242
  Sterimol/B4: 6.55708  Sterimol/L: 22.1981 
 
 Surface and Volume Properties
  Accessible surface: 683.81  Positive charged surface: 380.74  Negative charged surface: 303.07  Volume: 369.375
  Hydrophobic surface: 513.694  Hydrophilic surface: 170.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 3  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:  
   
Parent related molecule:


MMs01060683
CHEMDIV-ZINC06914941