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SPECS-ZINC04670979

 MMsINC code: MMs03943363
Type: Neutral
Formula: C13H11N5OS3
SMILES:   s1c(nnc1SCc1ccc(cc1)C(=O)Nc1sccn1)N
InChI:   InChI=1/C13H11N5OS3/c14-11-17-18-13(22-11)21-7-8-1-3-9(4-2-8)10(19)16-12-15-5-6-20-12/h1-6H,7H2,(H2,14,17)(H,15,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.4151 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.463 g/mol  logS: -5.87637  SlogP: 3.3878  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0148643  Sterimol/B1: 2.55264  Sterimol/B2: 2.56092  Sterimol/B3: 4.1243
  Sterimol/B4: 4.9152  Sterimol/L: 20.9799 
 
 Surface and Volume Properties
  Accessible surface: 568.762  Positive charged surface: 287.67  Negative charged surface: 281.092  Volume: 289.75
  Hydrophobic surface: 332.094  Hydrophilic surface: 236.668
 
 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.