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IFLAB-ZINC05299422

 MMsINC code: MMs02089790
Type: Neutral
Formula: C17H12N4O3S
SMILES:   s1c2ncnc(NC(=O)c3ccc(N4C(=O)CCC4=O)cc3)c2cc1
InChI:   InChI=1/C17H12N4O3S/c22-13-5-6-14(23)21(13)11-3-1-10(2-4-11)16(24)20-15-12-7-8-25-17(12)19-9-18-15/h1-4,7-9H,5-6H2,(H,18,19,20,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.4347 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 352.374 g/mol  logS: -5.23001  SlogP: 2.597  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.022275  Sterimol/B1: 2.73061  Sterimol/B2: 3.62308  Sterimol/B3: 3.89799
  Sterimol/B4: 7.06435  Sterimol/L: 17.6832 
 
 Surface and Volume Properties
  Accessible surface: 564.699  Positive charged surface: 287.486  Negative charged surface: 271.648  Volume: 301.375
  Hydrophobic surface: 377.954  Hydrophilic surface: 186.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.