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IFLAB-ZINC04078132

 MMsINC code: MMs02013573
Type: Neutral
Formula: C14H11N5O2S3
SMILES:   s1c(nnc1SCC(=O)Nc1sccn1)NC(=O)c1ccccc1
InChI:   InChI=1/C14H11N5O2S3/c20-10(16-12-15-6-7-22-12)8-23-14-19-18-13(24-14)17-11(21)9-4-2-1-3-5-9/h1-7H,8H2,(H,15,16,20)(H,17,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.5065 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.473 g/mol  logS: -6.38402  SlogP: 2.9777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00123088  Sterimol/B1: 2.37455  Sterimol/B2: 2.37556  Sterimol/B3: 3.64106
  Sterimol/B4: 4.74245  Sterimol/L: 22.3809 
 
 Surface and Volume Properties
  Accessible surface: 607.529  Positive charged surface: 295.797  Negative charged surface: 311.732  Volume: 312
  Hydrophobic surface: 402.953  Hydrophilic surface: 204.576
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.