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PUBCHEM-ZINC06227510

 MMsINC code: MMs03622577
Type: Neutral
Formula: C27H20Cl2N2O4S
SMILES:   Clc1ccc(Cl)cc1-c1oc(cc1)\C=C\1/SC=2N(C(C(C(OCC)=O)=C(N=2)C)c
2ccccc2)C/1=O
InChI:   InChI=1/C27H20Cl2N2O4S/c1-3-34-26(33)23-15(2)30-27-31(24(23)16-7-5-4-6-8-16)25(32)22(36-27)14-18-10-12-21(35-18)19-13-17(28)9-11-20(19)29/h4-14,24H,3H2,1-2H3/b22-14+/t24-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 539.439 g/mol  logS: -9.93521  SlogP: 7.2132  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121413  Sterimol/B1: 2.31482  Sterimol/B2: 3.0002  Sterimol/B3: 6.79894
  Sterimol/B4: 10.3245  Sterimol/L: 15.113 
 
 Surface and Volume Properties
  Accessible surface: 715.567  Positive charged surface: 369.563  Negative charged surface: 346.004  Volume: 467.375
  Hydrophobic surface: 597.012  Hydrophilic surface: 118.555
 
 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.