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CHEMDIV-ZINC02925339

 MMsINC code: MMs00892251
Type: Neutral
Formula: C28H26ClN5O4S2
SMILES:   ClC=1C=CC=2N(C=1)C(=O)C=C(N=2)CSC1=Nc2c(scc2)C(=O)N1CCCCCC(=
O)Nc1ccc(OC)cc1
InChI:   InChI=1/C28H26ClN5O4S2/c1-38-21-9-7-19(8-10-21)31-24(35)5-3-2-4-13-33-27(37)26-22(12-14-39-26)32-28(33)40-17-20-15-25(36)34-16-18(29)6-11-23(34)30-20/h6-12,14-16H,2-5,13,17H2,1H3,(H,31,35)

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Potential Energy
Epot(MMFF94)=90.0145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 596.132 g/mol  logS: -8.50094  SlogP: 6.0158  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.064931  Sterimol/B1: 3.13826  Sterimol/B2: 5.31623  Sterimol/B3: 8.66794
  Sterimol/B4: 10.1116  Sterimol/L: 21.4185 
 
 Surface and Volume Properties
  Accessible surface: 936.332  Positive charged surface: 521.297  Negative charged surface: 415.035  Volume: 523.875
  Hydrophobic surface: 760.012  Hydrophilic surface: 176.32
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.