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IFLAB-ZINC02498401

 MMsINC code: MMs01992337
Type: Neutral
Formula: C24H23N3O4S
SMILES:   s1c2N=C3N(C=CC=C3C)C(=O)c2cc1C(=O)NC(CC(OCC)=O)c1ccc(cc1)C
InChI:   InChI=1/C24H23N3O4S/c1-4-31-20(28)13-18(16-9-7-14(2)8-10-16)25-22(29)19-12-17-23(32-19)26-21-15(3)6-5-11-27(21)24(17)30/h5-12,18H,4,13H2,1-3H3,(H,25,29)/t18-/m1/s1

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Potential Energy
Epot(MMFF94)=69.3858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 449.531 g/mol  logS: -6.15282  SlogP: 4.53572  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0449071  Sterimol/B1: 2.38209  Sterimol/B2: 2.42618  Sterimol/B3: 5.32587
  Sterimol/B4: 10.6083  Sterimol/L: 20.2247 
 
 Surface and Volume Properties
  Accessible surface: 747.018  Positive charged surface: 425.483  Negative charged surface: 321.535  Volume: 415.875
  Hydrophobic surface: 616.869  Hydrophilic surface: 130.149
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.