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ENAMINE-ZINC05210731

 MMsINC code: MMs01597255
Type: Neutral
Formula: C16H16N4O3S3
SMILES:   S1CC(=O)N(CCNC(=O)CSc2oc(nn2)-c2ccc(cc2)C)C1=S
InChI:   InChI=1/C16H16N4O3S3/c1-10-2-4-11(5-3-10)14-18-19-15(23-14)25-8-12(21)17-6-7-20-13(22)9-26-16(20)24/h2-5H,6-9H2,1H3,(H,17,21)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.4106 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.527 g/mol  logS: -8.52539  SlogP: 2.11362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153626  Sterimol/B1: 3.53539  Sterimol/B2: 3.74461  Sterimol/B3: 3.78234
  Sterimol/B4: 5.2453  Sterimol/L: 23.0847 
 
 Surface and Volume Properties
  Accessible surface: 673.79  Positive charged surface: 334.328  Negative charged surface: 339.461  Volume: 348.375
  Hydrophobic surface: 362.416  Hydrophilic surface: 311.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.