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IBS-ZINC02194915

 MMsINC code: MMs01798537
Type: Neutral
Formula: C17H14N4O3S3
SMILES:   s1ccnc1NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2)cc1
InChI:   InChI=1/C17H14N4O3S3/c22-15(12-4-2-1-3-5-12)20-16(25)19-13-6-8-14(9-7-13)27(23,24)21-17-18-10-11-26-17/h1-11H,(H,18,21)(H2,19,20,22,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=118.675 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.522 g/mol  logS: -5.95157  SlogP: 3.0707  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0220326  Sterimol/B1: 2.95626  Sterimol/B2: 3.84011  Sterimol/B3: 4.15196
  Sterimol/B4: 6.02321  Sterimol/L: 19.4122 
 
 Surface and Volume Properties
  Accessible surface: 630.679  Positive charged surface: 316.353  Negative charged surface: 314.325  Volume: 342.75
  Hydrophobic surface: 408.147  Hydrophilic surface: 222.532
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.