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ENAMINE-ZINC02653756

 MMsINC code: MMs01277240
Type: Neutral
Formula: C16H15N3O3S3
SMILES:   s1c2cc(NS(=O)(=O)c3ccc(NC(=O)C)cc3)ccc2nc1SC
InChI:   InChI=1/C16H15N3O3S3/c1-10(20)17-11-3-6-13(7-4-11)25(21,22)19-12-5-8-14-15(9-12)24-16(18-14)23-2/h3-9,19H,1-2H3,(H,17,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.9465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.512 g/mol  logS: -5.56442  SlogP: 3.7774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0788223  Sterimol/B1: 2.36662  Sterimol/B2: 3.74008  Sterimol/B3: 4.51962
  Sterimol/B4: 8.96615  Sterimol/L: 17.26 
 
 Surface and Volume Properties
  Accessible surface: 612.514  Positive charged surface: 304.657  Negative charged surface: 307.857  Volume: 329.875
  Hydrophobic surface: 414.756  Hydrophilic surface: 197.758
 
 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.