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PUBCHEM-ZINC05160294

 MMsINC code: MMs03215964
Type: Neutral
Formula: C13H22N3O2S2+
SMILES:   [S+](CCCNC(=O)c1nc(sc1)CCNC(=O)C)(C)C
InChI:   InChI=1/C13H21N3O2S2/c1-10(17)14-7-5-12-16-11(9-19-12)13(18)15-6-4-8-20(2)3/h9H,4-8H2,1-3H3,(H-,14,15,17,18)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.7124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.47 g/mol  logS: -1.66361  SlogP: 0.81947  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0288639  Sterimol/B1: 2.38887  Sterimol/B2: 3.19171  Sterimol/B3: 3.45192
  Sterimol/B4: 9.05834  Sterimol/L: 18.5127 
 
 Surface and Volume Properties
  Accessible surface: 611.407  Positive charged surface: 414.023  Negative charged surface: 197.384  Volume: 302.25
  Hydrophobic surface: 436.988  Hydrophilic surface: 174.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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.