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PUBCHEM-ZINC03670875

 MMsINC code: MMs03037524
Type: Neutral
Formula: C28H23Cl2N3O3S
SMILES:   Clc1ccc(Cl)cc1-c1oc(cc1)\C=C/1\SC=2N(C(C(C(=O)C)=C(N=2)C)c2c
cc(N(C)C)cc2)C\1=O
InChI:   InChI=1/C28H23Cl2N3O3S/c1-15-25(16(2)34)26(17-5-8-19(9-6-17)32(3)4)33-27(35)24(37-28(33)31-15)14-20-10-12-23(36-20)21-13-18(29)7-11-22(21)30/h5-14,26H,1-4H3/b24-14-/t26-/m1/s1

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Potential Energy
Epot(MMFF94)=115.174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 552.482 g/mol  logS: -9.46595  SlogP: 7.3051  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0999752  Sterimol/B1: 2.34472  Sterimol/B2: 4.62986  Sterimol/B3: 5.42695
  Sterimol/B4: 10.4284  Sterimol/L: 20.0247 
 
 Surface and Volume Properties
  Accessible surface: 816.116  Positive charged surface: 441.067  Negative charged surface: 375.049  Volume: 486.75
  Hydrophobic surface: 717.356  Hydrophilic surface: 98.76
 
 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.