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ASINEX-ZINC00422732

 MMsINC code: MMs00134480
Type: Neutral
Formula: C11H11ClN4OS
SMILES:   Clc1ccc(cc1)-c1nnc(SCC(=O)N)n1C
InChI:   InChI=1/C11H11ClN4OS/c1-16-10(7-2-4-8(12)5-3-7)14-15-11(16)18-6-9(13)17/h2-5H,6H2,1H3,(H2,13,17)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5955 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 282.755 g/mol  logS: -5.19904  SlogP: 2.0721  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0100554  Sterimol/B1: 2.01449  Sterimol/B2: 2.10122  Sterimol/B3: 2.76159
  Sterimol/B4: 6.03212  Sterimol/L: 17.501 
 
 Surface and Volume Properties
  Accessible surface: 483.372  Positive charged surface: 253.197  Negative charged surface: 230.175  Volume: 241.875
  Hydrophobic surface: 301.547  Hydrophilic surface: 181.825
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.