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CHEMBRIDGE-ZINC02180584

 MMsINC code: MMs00703620
Type: Neutral
Formula: C16H16N4O2S3
SMILES:   s1c2N=C(SCC(=O)Nc3sccn3)N(CC=C)C(=O)c2cc1CC
InChI:   InChI=1/C16H16N4O2S3/c1-3-6-20-14(22)11-8-10(4-2)25-13(11)19-16(20)24-9-12(21)18-15-17-5-7-23-15/h3,5,7-8H,1,4,6,9H2,2H3,(H,17,18,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.393 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 392.528 g/mol  logS: -5.5775  SlogP: 3.76817  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0289251  Sterimol/B1: 2.32034  Sterimol/B2: 2.38143  Sterimol/B3: 3.82257
  Sterimol/B4: 9.76309  Sterimol/L: 19.0762 
 
 Surface and Volume Properties
  Accessible surface: 640.59  Positive charged surface: 374.207  Negative charged surface: 266.383  Volume: 339.625
  Hydrophobic surface: 426.247  Hydrophilic surface: 214.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.