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PUBCHEM-ZINC00922818

 MMsINC code: MMs02743129
Type: Neutral
Formula: C24H33N3O5S2
SMILES:   S(=O)(=O)(N1CCCCC1CC)c1ccc(S(=O)(=O)N2CCN(CC2)c2cc(OC)ccc2)c
c1
InChI:   InChI=1/C24H33N3O5S2/c1-3-20-7-4-5-14-27(20)34(30,31)24-12-10-23(11-13-24)33(28,29)26-17-15-25(16-18-26)21-8-6-9-22(19-21)32-2/h6,8-13,19-20H,3-5,7,14-18H2,1-2H3/t20-/m0/s1

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Potential Energy
Epot(MMFF94)=173.054 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 507.676 g/mol  logS: -4.4161  SlogP: 3.1593  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0242369  Sterimol/B1: 2.32351  Sterimol/B2: 3.98911  Sterimol/B3: 4.65795
  Sterimol/B4: 7.43624  Sterimol/L: 23.3696 
 
 Surface and Volume Properties
  Accessible surface: 763.093  Positive charged surface: 509.869  Negative charged surface: 253.224  Volume: 456.625
  Hydrophobic surface: 618.918  Hydrophilic surface: 144.175
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  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.