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OTAVA-ZINC01922848

 MMsINC code: MMs02567593
Type: Neutral
Formula: C16H14Cl2N4S
SMILES:   Clc1ccccc1CSc1nnc(n1Cc1ccc(Cl)cc1)N
InChI:   InChI=1/C16H14Cl2N4S/c17-13-7-5-11(6-8-13)9-22-15(19)20-21-16(22)23-10-12-3-1-2-4-14(12)18/h1-8H,9-10H2,(H2,19,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.288 g/mol  logS: -6.82753  SlogP: 5.0405  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0664676  Sterimol/B1: 2.67949  Sterimol/B2: 4.09428  Sterimol/B3: 4.99986
  Sterimol/B4: 6.34611  Sterimol/L: 15.211 
 
 Surface and Volume Properties
  Accessible surface: 585.072  Positive charged surface: 264.476  Negative charged surface: 320.596  Volume: 317.25
  Hydrophobic surface: 448.346  Hydrophilic surface: 136.726
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.