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IBS-ZINC02126804

 MMsINC code: MMs01791671
Type: Neutral
Formula: C26H20ClN3O3S
SMILES:   Clc1c2NC(=O)C3(N4C(CCC4)C4(c5c(NC4=O)cccc5)C3C(=O)c3sccc3)c2
ccc1
InChI:   InChI=1/C26H20ClN3O3S/c27-16-8-3-7-15-20(16)29-24(33)26(15)22(21(31)18-10-5-13-34-18)25(19-11-4-12-30(19)26)14-6-1-2-9-17(14)28-23(25)32/h1-3,5-10,13,19,22H,4,11-12H2,(H,28,32)(H,29,33)/t19-,22+,25-,26+/m0/s1

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Potential Energy
Epot(MMFF94)=316.489 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 489.983 g/mol  logS: -6.63459  SlogP: 4.7276  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.353924  Sterimol/B1: 4.18474  Sterimol/B2: 5.25243  Sterimol/B3: 5.71512
  Sterimol/B4: 5.85844  Sterimol/L: 15.2861 
 
 Surface and Volume Properties
  Accessible surface: 630.365  Positive charged surface: 345.892  Negative charged surface: 284.473  Volume: 413
  Hydrophobic surface: 524.423  Hydrophilic surface: 105.942
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.