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IBS-ZINC01452999

 MMsINC code: MMs01769099
Type: Neutral
Formula: C16H12N4O2S2
SMILES:   s1ccnc1NC(=O)c1ccc(cc1)\C=C\C(=O)Nc1sccn1
InChI:   InChI=1/C16H12N4O2S2/c21-13(19-15-17-7-9-23-15)6-3-11-1-4-12(5-2-11)14(22)20-16-18-8-10-24-16/h1-10H,(H,17,19,21)(H,18,20,22)/b6-3+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.43 g/mol  logS: -4.77342  SlogP: 3.5038  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.1819e-07  Sterimol/B1: 2.19055  Sterimol/B2: 2.19246  Sterimol/B3: 2.46606
  Sterimol/B4: 6.31627  Sterimol/L: 21.8809 
 
 Surface and Volume Properties
  Accessible surface: 589.406  Positive charged surface: 311.136  Negative charged surface: 278.271  Volume: 310.375
  Hydrophobic surface: 445.506  Hydrophilic surface: 143.9
 
 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.