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PUBCHEM-ZINC02921076

 MMsINC code: MMs02959834
Type: Neutral
Formula: C29H26ClN3O4S
SMILES:   Clc1ccc(cc1)-c1oc(cc1)\C=C/1\SC=2N(C(C(C(OCC)=O)=C(N=2)C)c2c
cc(N(C)C)cc2)C\1=O
InChI:   InChI=1/C29H26ClN3O4S/c1-5-36-28(35)25-17(2)31-29-33(26(25)19-8-12-21(13-9-19)32(3)4)27(34)24(38-29)16-22-14-15-23(37-22)18-6-10-20(30)11-7-18/h6-16,26H,5H2,1-4H3/b24-16-/t26-/m1/s1

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Potential Energy
Epot(MMFF94)=120.181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 548.063 g/mol  logS: -9.12833  SlogP: 6.6258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726757  Sterimol/B1: 2.69578  Sterimol/B2: 5.02052  Sterimol/B3: 5.93936
  Sterimol/B4: 7.9898  Sterimol/L: 21.3507 
 
 Surface and Volume Properties
  Accessible surface: 825.505  Positive charged surface: 494.422  Negative charged surface: 331.082  Volume: 500.625
  Hydrophobic surface: 713.66  Hydrophilic surface: 111.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.