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IBS-ZINC00554457

 MMsINC code: MMs01755071
Type: Neutral
Formula: C15H11ClN4OS
SMILES:   Clc1ccccc1-c1nnc(S)n1\N=C\c1cc(O)ccc1
InChI:   InChI=1/C15H11ClN4OS/c16-13-7-2-1-6-12(13)14-18-19-15(22)20(14)17-9-10-4-3-5-11(21)8-10/h1-9,21H,(H,19,22)/b17-9+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.809 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.799 g/mol  logS: -6.56225  SlogP: 3.475  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108913  Sterimol/B1: 3.09072  Sterimol/B2: 3.58566  Sterimol/B3: 4.14592
  Sterimol/B4: 9.18064  Sterimol/L: 14.3146 
 
 Surface and Volume Properties
  Accessible surface: 543.711  Positive charged surface: 247.592  Negative charged surface: 296.12  Volume: 285.375
  Hydrophobic surface: 390.377  Hydrophilic surface: 153.334
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.