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NCID-ZINC01566441

 MMsINC code: MMs02227747
Type: Neutral
Formula: C16H22N4O2S2
SMILES:   s1cc(nc1-c1nc(sc1)CCNC(=O)C)C(=O)NCCC(C)C
InChI:   InChI=1/C16H22N4O2S2/c1-10(2)4-6-18-15(22)12-8-24-16(20-12)13-9-23-14(19-13)5-7-17-11(3)21/h8-10H,4-7H2,1-3H3,(H,17,21)(H,18,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.1997 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.51 g/mol  logS: -3.68385  SlogP: 2.72107  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0274469  Sterimol/B1: 2.1498  Sterimol/B2: 3.07942  Sterimol/B3: 4.23227
  Sterimol/B4: 7.91471  Sterimol/L: 21.552 
 
 Surface and Volume Properties
  Accessible surface: 675.166  Positive charged surface: 406.191  Negative charged surface: 268.974  Volume: 341.25
  Hydrophobic surface: 502.546  Hydrophilic surface: 172.62
 
 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.