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IBS-ZINC04736736

 MMsINC code: MMs01890982
Type: Ionized
Formula: C21H22ClN4OS+
SMILES:   Clc1ccc(cc1)-c1nc(sc1)NC(=O)C[NH+]1CCN(CC1)c1ccccc1
InChI:   InChI=1/C21H21ClN4OS/c22-17-8-6-16(7-9-17)19-15-28-21(23-19)24-20(27)14-25-10-12-26(13-11-25)18-4-2-1-3-5-18/h1-9,15H,10-14H2,(H,23,24,27)/p+1

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Potential Energy
Epot(MMFF94)=106.704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.953 g/mol  logS: -5.9319  SlogP: 2.8071  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353893  Sterimol/B1: 2.9291  Sterimol/B2: 2.94969  Sterimol/B3: 4.65395
  Sterimol/B4: 5.04909  Sterimol/L: 23.9982 
 
 Surface and Volume Properties
  Accessible surface: 699.212  Positive charged surface: 403.805  Negative charged surface: 295.407  Volume: 386.625
  Hydrophobic surface: 602.811  Hydrophilic surface: 96.401
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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
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Parent related molecule:


MMs01890981
IBS-ZINC04736736