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NCID-ZINC01644418

 MMsINC code: MMs02285550
Type: Neutral
Formula: C16H15N3O3S3
SMILES:   s1c2N(c3ccccc3)C(=S)N(CC(OCC)=O)C(=O)c2nc1SC
InChI:   InChI=1/C16H15N3O3S3/c1-3-22-11(20)9-18-13(21)12-14(25-15(17-12)24-2)19(16(18)23)10-7-5-4-6-8-10/h4-8H,3,9H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.0094 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.512 g/mol  logS: -6.71401  SlogP: 3.3069  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0934579  Sterimol/B1: 3.54029  Sterimol/B2: 3.8744  Sterimol/B3: 6.32623
  Sterimol/B4: 8.07124  Sterimol/L: 15.1399 
 
 Surface and Volume Properties
  Accessible surface: 627.046  Positive charged surface: 338.399  Negative charged surface: 288.646  Volume: 336
  Hydrophobic surface: 427.064  Hydrophilic surface: 199.982
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.