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PUBCHEM-ZINC06426281

 MMsINC code: MMs03725850
Type: Neutral
Formula: C14H21N3O2S2
SMILES:   S(Cc1cc(ccc1C)C)C1=NCCN1S(=O)(=O)N(C)C
InChI:   InChI=1/C14H21N3O2S2/c1-11-5-6-12(2)13(9-11)10-20-14-15-7-8-17(14)21(18,19)16(3)4/h5-6,9H,7-8,10H2,1-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=4.91523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 327.473 g/mol  logS: -3.66027  SlogP: 2.28104  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.112972  Sterimol/B1: 2.72494  Sterimol/B2: 3.03037  Sterimol/B3: 5.1322
  Sterimol/B4: 7.3492  Sterimol/L: 14.3116 
 
 Surface and Volume Properties
  Accessible surface: 566.146  Positive charged surface: 404.426  Negative charged surface: 161.72  Volume: 302
  Hydrophobic surface: 486.319  Hydrophilic surface: 79.827
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.