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IBS-ZINC02256014

 MMsINC code: MMs01816388
Type: Neutral
Formula: C27H21N3O6S
SMILES:   S(=O)(=O)(CCC(N1C(=O)c2c(cccc2)C1=O)C(Oc1ccc(cc1)-c1nc2c(nc1
)cccc2)=O)C
InChI:   InChI=1/C27H21N3O6S/c1-37(34,35)15-14-24(30-25(31)19-6-2-3-7-20(19)26(30)32)27(33)36-18-12-10-17(11-13-18)23-16-28-21-8-4-5-9-22(21)29-23/h2-13,16,24H,14-15H2,1H3/t24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=140.037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 515.546 g/mol  logS: -6.08255  SlogP: 3.3017  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0679753  Sterimol/B1: 2.82447  Sterimol/B2: 3.63591  Sterimol/B3: 5.0621
  Sterimol/B4: 10.3366  Sterimol/L: 21.2179 
 
 Surface and Volume Properties
  Accessible surface: 798.686  Positive charged surface: 411.828  Negative charged surface: 381.396  Volume: 450.875
  Hydrophobic surface: 609.556  Hydrophilic surface: 189.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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: 0
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Ions/Tautomers related molecules: no related molecules available.