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CHEMDIV-ZINC06737139

 MMsINC code: MMs01005298
Type: Ionized
Formula: C19H20ClN4OS+
SMILES:   Clc1cccc(NC(=O)c2sc3nc4CC[NH+](Cc4cc3c2N)C)c1C
InChI:   InChI=1/C19H19ClN4OS/c1-10-13(20)4-3-5-14(10)22-18(25)17-16(21)12-8-11-9-24(2)7-6-15(11)23-19(12)26-17/h3-5,8H,6-7,9,21H2,1-2H3,(H,22,25)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.6786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.915 g/mol  logS: -5.31407  SlogP: 2.92979  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00898252  Sterimol/B1: 2.37974  Sterimol/B2: 2.61045  Sterimol/B3: 2.98591
  Sterimol/B4: 7.41818  Sterimol/L: 19.7867 
 
 Surface and Volume Properties
  Accessible surface: 624.498  Positive charged surface: 386.71  Negative charged surface: 232.096  Volume: 350
  Hydrophobic surface: 483.924  Hydrophilic surface: 140.574
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs01005297
CHEMDIV-ZINC06737139