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PUBCHEM-ZINC04923993

 MMsINC code: MMs03183969
Type: Neutral
Formula: C21H23N3O3S
SMILES:   s1c2cc(n(c2cc1)C)C(OC(C(=O)NC1CCCCC1)c1cccnc1)=O
InChI:   InChI=1/C21H23N3O3S/c1-24-16-9-11-28-18(16)12-17(24)21(26)27-19(14-6-5-10-22-13-14)20(25)23-15-7-3-2-4-8-15/h5-6,9-13,15,19H,2-4,7-8H2,1H3,(H,23,25)/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=63.931 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.499 g/mol  logS: -3.87946  SlogP: 4.4365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0910171  Sterimol/B1: 2.72504  Sterimol/B2: 2.92241  Sterimol/B3: 4.93468
  Sterimol/B4: 8.08434  Sterimol/L: 18.325 
 
 Surface and Volume Properties
  Accessible surface: 656.68  Positive charged surface: 418.411  Negative charged surface: 238.268  Volume: 374.25
  Hydrophobic surface: 579.376  Hydrophilic surface: 77.304
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.