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NCID-ZINC01849802

 MMsINC code: MMs02371504
Type: Neutral
Formula: C16H22N4O2S2
SMILES:   s1cc(nc1-c1nc(sc1)CCNC(=O)C)C(=O)NCCCCC
InChI:   InChI=1/C16H22N4O2S2/c1-3-4-5-7-18-15(22)12-9-24-16(20-12)13-10-23-14(19-13)6-8-17-11(2)21/h9-10H,3-8H2,1-2H3,(H,17,21)(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.403 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.51 g/mol  logS: -3.68385  SlogP: 2.86517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0198129  Sterimol/B1: 2.50644  Sterimol/B2: 3.63666  Sterimol/B3: 3.64083
  Sterimol/B4: 7.71285  Sterimol/L: 22.5339 
 
 Surface and Volume Properties
  Accessible surface: 687.713  Positive charged surface: 423.633  Negative charged surface: 264.08  Volume: 344
  Hydrophobic surface: 530.954  Hydrophilic surface: 156.759
 
 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.