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MAYBRIDGE-ZINC01034813

 MMsINC code: MMs02150980
Type: Neutral
Formula: C16H10ClN5OS
SMILES:   Clc1ccc(cc1)-c1n[nH]c(NC(=O)c2cc3nsnc3cc2)c1
InChI:   InChI=1/C16H10ClN5OS/c17-11-4-1-9(2-5-11)13-8-15(20-19-13)18-16(23)10-3-6-12-14(7-10)22-24-21-12/h1-8H,(H2,18,19,20,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.0081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.809 g/mol  logS: -5.74139  SlogP: 3.9871  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.66538e-07  Sterimol/B1: 2.1808  Sterimol/B2: 2.1892  Sterimol/B3: 3.89599
  Sterimol/B4: 5.36333  Sterimol/L: 19.2372 
 
 Surface and Volume Properties
  Accessible surface: 563.613  Positive charged surface: 275.529  Negative charged surface: 288.085  Volume: 297.125
  Hydrophobic surface: 342.217  Hydrophilic surface: 221.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  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
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Ions/Tautomers related molecules: no related molecules available.