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IFLAB-ZINC04941782

 MMsINC code: MMs02068936
Type: Ionized
Formula: C18H21ClN5O2S+
SMILES:   Clc1ccc(-n2nc3c(CSC3)c2NC(=O)C(=O)N2CC[NH+](CC2)C)cc1
InChI:   InChI=1/C18H20ClN5O2S/c1-22-6-8-23(9-7-22)18(26)17(25)20-16-14-10-27-11-15(14)21-24(16)13-4-2-12(19)3-5-13/h2-5H,6-11H2,1H3,(H,20,25)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.683 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.918 g/mol  logS: -4.11611  SlogP: 1.1007  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0714693  Sterimol/B1: 2.37174  Sterimol/B2: 5.00106  Sterimol/B3: 6.94269
  Sterimol/B4: 7.40889  Sterimol/L: 16.0094 
 
 Surface and Volume Properties
  Accessible surface: 647.444  Positive charged surface: 408.703  Negative charged surface: 238.741  Volume: 362.75
  Hydrophobic surface: 472.601  Hydrophilic surface: 174.843
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02068935
IFLAB-ZINC04941782