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PUBCHEM-ZINC01368309

 MMsINC code: MMs02800093
Type: Neutral
Formula: C20H25N3O3S2
SMILES:   s1c2c(CCCC2)c(C(=O)N)c1NC(=O)CN(Cc1sccc1)C(=O)C(C)C
InChI:   InChI=1/C20H25N3O3S2/c1-12(2)20(26)23(10-13-6-5-9-27-13)11-16(24)22-19-17(18(21)25)14-7-3-4-8-15(14)28-19/h5-6,9,12H,3-4,7-8,10-11H2,1-2H3,(H2,21,25)(H,22,24)

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Potential Energy
Epot(MMFF94)=81.2957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.57 g/mol  logS: -4.94496  SlogP: 3.67694  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107866  Sterimol/B1: 2.12534  Sterimol/B2: 3.90693  Sterimol/B3: 5.54933
  Sterimol/B4: 8.97847  Sterimol/L: 18.359 
 
 Surface and Volume Properties
  Accessible surface: 682.407  Positive charged surface: 424.848  Negative charged surface: 257.559  Volume: 385.875
  Hydrophobic surface: 499.822  Hydrophilic surface: 182.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.