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IBS-ZINC02223928

 MMsINC code: MMs01807954
Type: Neutral
Formula: C24H28N4O4S
SMILES:   S(=O)(=O)(N1CCCCC1C)c1ccc(NC(=O)c2n[nH]c(c2)-c2cc(C)c(cc2O)C
)cc1
InChI:   InChI=1/C24H28N4O4S/c1-15-12-20(23(29)13-16(15)2)21-14-22(27-26-21)24(30)25-18-7-9-19(10-8-18)33(31,32)28-11-5-4-6-17(28)3/h7-10,12-14,17,29H,4-6,11H2,1-3H3,(H,25,30)(H,26,27)/t17-/m1/s1

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Potential Energy
Epot(MMFF94)=139.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 468.578 g/mol  logS: -5.91982  SlogP: 4.21454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174302  Sterimol/B1: 2.96195  Sterimol/B2: 3.90101  Sterimol/B3: 3.92731
  Sterimol/B4: 6.13664  Sterimol/L: 23.5208 
 
 Surface and Volume Properties
  Accessible surface: 755.001  Positive charged surface: 463.111  Negative charged surface: 291.891  Volume: 429.875
  Hydrophobic surface: 549.523  Hydrophilic surface: 205.478
 
 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.