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IBS-ZINC05310361

 MMsINC code: MMs01938108
Type: Neutral
Formula: C14H10Cl2N4OS
SMILES:   Clc1cc(NC(=O)CSc2[nH]c3cc(Cl)cnc3n2)ccc1
InChI:   InChI=1/C14H10Cl2N4OS/c15-8-2-1-3-10(4-8)18-12(21)7-22-14-19-11-5-9(16)6-17-13(11)20-14/h1-6H,7H2,(H,18,21)(H,17,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.233 g/mol  logS: -6.87165  SlogP: 3.9955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00994781  Sterimol/B1: 2.097  Sterimol/B2: 2.51856  Sterimol/B3: 3.42874
  Sterimol/B4: 5.38427  Sterimol/L: 19.9821 
 
 Surface and Volume Properties
  Accessible surface: 569.843  Positive charged surface: 264.007  Negative charged surface: 305.835  Volume: 287
  Hydrophobic surface: 416.08  Hydrophilic surface: 153.763
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.