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IFLAB-ZINC05143724

 MMsINC code: MMs02070313
Type: Neutral
Formula: C16H11N5O4S
SMILES:   s1cccc1N1c2nc(nc(c2NC1=O)C(=O)N)-c1cc(O)c(O)cc1
InChI:   InChI=1/C16H11N5O4S/c17-13(24)11-12-15(21(16(25)19-12)10-2-1-5-26-10)20-14(18-11)7-3-4-8(22)9(23)6-7/h1-6,22-23H,(H2,17,24)(H,19,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7978 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.361 g/mol  logS: -4.87035  SlogP: 2.3988  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00265428  Sterimol/B1: 2.12753  Sterimol/B2: 2.30544  Sterimol/B3: 3.40135
  Sterimol/B4: 9.34258  Sterimol/L: 15.0026 
 
 Surface and Volume Properties
  Accessible surface: 554.3  Positive charged surface: 300.435  Negative charged surface: 248.329  Volume: 301.875
  Hydrophobic surface: 265.838  Hydrophilic surface: 288.462
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.