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CHEMBRIDGE-ZINC02811719

 MMsINC code: MMs00717225
Type: Neutral
Formula: C21H24N4O3S
SMILES:   S1\C(=C\2/c3c(N(CCCC)C/2=O)cccc3)\C(=O)N=C1N1CCC(CC1)C(=O)N
InChI:   InChI=1/C21H24N4O3S/c1-2-3-10-25-15-7-5-4-6-14(15)16(20(25)28)17-19(27)23-21(29-17)24-11-8-13(9-12-24)18(22)26/h4-7,13H,2-3,8-12H2,1H3,(H2,22,26)/b17-16-

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Potential Energy
Epot(MMFF94)=61.0119 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.514 g/mol  logS: -4.96559  SlogP: 2.3711  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0354017  Sterimol/B1: 2.13558  Sterimol/B2: 2.69041  Sterimol/B3: 4.65013
  Sterimol/B4: 9.81052  Sterimol/L: 18.7769 
 
 Surface and Volume Properties
  Accessible surface: 675.811  Positive charged surface: 452.92  Negative charged surface: 222.89  Volume: 383.125
  Hydrophobic surface: 428.244  Hydrophilic surface: 247.567
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.