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PUBCHEM-ZINC06891410

 MMsINC code: MMs03892264
Type: Neutral
Formula: C18H19N3O2S2
SMILES:   s1cc(c2c1ncnc2N(CC)C1CCS(=O)(=O)C1)-c1ccccc1
InChI:   InChI=1/C18H19N3O2S2/c1-2-21(14-8-9-25(22,23)11-14)17-16-15(13-6-4-3-5-7-13)10-24-18(16)20-12-19-17/h3-7,10,12,14H,2,8-9,11H2,1H3/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.235 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.501 g/mol  logS: -6.00671  SlogP: 3.3717  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.502037  Sterimol/B1: 2.50722  Sterimol/B2: 5.93172  Sterimol/B3: 6.12002
  Sterimol/B4: 7.13981  Sterimol/L: 10.193 
 
 Surface and Volume Properties
  Accessible surface: 532.532  Positive charged surface: 288.254  Negative charged surface: 242.138  Volume: 329.625
  Hydrophobic surface: 387.862  Hydrophilic surface: 144.67
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.