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


FDA-ZINC01530697

 MMsINC code: MMs01725522
Type: Tautomer
Formula: C21H26N2S2
SMILES:   S1c2c(N(c3c1cccc3)CCC1N(CCCC1)C)cc(SC)cc2
InChI:   InChI=1/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3/t16-/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)=97.4555 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.585 g/mol  logS: -5.61541  SlogP: 5.8856  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0958389  Sterimol/B1: 2.31868  Sterimol/B2: 5.38145  Sterimol/B3: 6.38221
  Sterimol/B4: 8.71461  Sterimol/L: 14.1004 
 
 Surface and Volume Properties
  Accessible surface: 613.577  Positive charged surface: 393.01  Negative charged surface: 220.567  Volume: 367
  Hydrophobic surface: 530.236  Hydrophilic surface: 83.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 1
  search links for this molecule:  
   
Parent related molecule:


MMs01725521
FDA-ZINC01530697