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PUBCHEM-ZINC04573872

 MMsINC code: MMs03136404
Type: Neutral
Formula: C21H35N3O2S
SMILES:   s1cc(nc1NC(=O)CN(C(=O)CC(CC(C)(C)C)C)C1CCCCC1)C
InChI:   InChI=1/C21H35N3O2S/c1-15(12-21(3,4)5)11-19(26)24(17-9-7-6-8-10-17)13-18(25)23-20-22-16(2)14-27-20/h14-15,17H,6-13H2,1-5H3,(H,22,23,25)/t15-/m1/s1

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Potential Energy
Epot(MMFF94)=110.543 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.596 g/mol  logS: -6.2099  SlogP: 5.01372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0858456  Sterimol/B1: 2.50139  Sterimol/B2: 3.95868  Sterimol/B3: 4.0581
  Sterimol/B4: 10.3419  Sterimol/L: 18.719 
 
 Surface and Volume Properties
  Accessible surface: 694.905  Positive charged surface: 482.157  Negative charged surface: 212.748  Volume: 397.5
  Hydrophobic surface: 550.102  Hydrophilic surface: 144.803
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.