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MAYBRIDGE-ZINC01023982

 MMsINC code: MMs02147927
Type: Neutral
Formula: C16H14ClN5OS
SMILES:   Clc1ccc(NC(=O)Nc2nc(ccn2)-c2sc(nc2C)C)cc1
InChI:   InChI=1/C16H14ClN5OS/c1-9-14(24-10(2)19-9)13-7-8-18-15(21-13)22-16(23)20-12-5-3-11(17)4-6-12/h3-8H,1-2H3,(H2,18,20,21,22,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.1275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 359.841 g/mol  logS: -5.03023  SlogP: 4.51434  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00994715  Sterimol/B1: 2.39194  Sterimol/B2: 2.54301  Sterimol/B3: 2.91921
  Sterimol/B4: 7.19604  Sterimol/L: 20.5365 
 
 Surface and Volume Properties
  Accessible surface: 603.46  Positive charged surface: 336.34  Negative charged surface: 267.12  Volume: 312.375
  Hydrophobic surface: 501.796  Hydrophilic surface: 101.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.