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IBS-ZINC02345892

 MMsINC code: MMs01838759
Type: Neutral
Formula: C23H26N4O4S
SMILES:   S(=O)(=O)(N1CC(CCC1)C)c1ccc(NC(=O)c2n[nH]c(c2)-c2cc(ccc2O)C)
cc1
InChI:   InChI=1/C23H26N4O4S/c1-15-5-10-22(28)19(12-15)20-13-21(26-25-20)23(29)24-17-6-8-18(9-7-17)32(30,31)27-11-3-4-16(2)14-27/h5-10,12-13,16,28H,3-4,11,14H2,1-2H3,(H,24,29)(H,25,26)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.6757 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 454.551 g/mol  logS: -5.32046  SlogP: 3.76362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0374441  Sterimol/B1: 3.34077  Sterimol/B2: 3.76602  Sterimol/B3: 5.303
  Sterimol/B4: 6.12053  Sterimol/L: 21.6244 
 
 Surface and Volume Properties
  Accessible surface: 737.158  Positive charged surface: 459.86  Negative charged surface: 277.299  Volume: 417.125
  Hydrophobic surface: 512.58  Hydrophilic surface: 224.578
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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.