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PUBCHEM-ZINC05408301

 MMsINC code: MMs03258813
Type: Neutral
Formula: C18H27N3O2S2
SMILES:   S1CC(N(C(=O)c2sccc2)C1CCC)C(=O)NCCN1CCCC1
InChI:   InChI=1/C18H27N3O2S2/c1-2-6-16-21(18(23)15-7-5-12-24-15)14(13-25-16)17(22)19-8-11-20-9-3-4-10-20/h5,7,12,14,16H,2-4,6,8-11,13H2,1H3,(H,19,22)/t14-,16+/m0/s1

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Potential Energy
Epot(MMFF94)=131.552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.565 g/mol  logS: -3.92018  SlogP: 2.6439  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0503725  Sterimol/B1: 2.36667  Sterimol/B2: 3.53767  Sterimol/B3: 4.97385
  Sterimol/B4: 7.48272  Sterimol/L: 18.6074 
 
 Surface and Volume Properties
  Accessible surface: 642.854  Positive charged surface: 445.683  Negative charged surface: 197.171  Volume: 362.125
  Hydrophobic surface: 527.098  Hydrophilic surface: 115.756
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs03258814
PUBCHEM-ZINC05408301