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PUBCHEM-ZINC02861466

 MMsINC code: MMs02944345
Type: Neutral
Formula: C27H24ClN3O4S
SMILES:   Clc1cc(cc(OC)c1OCC(=O)Nc1ccccc1)C1NC(=S)NC(=C1C(=O)C)c1ccccc
1
InChI:   InChI=1/C27H24ClN3O4S/c1-16(32)23-24(17-9-5-3-6-10-17)30-27(36)31-25(23)18-13-20(28)26(21(14-18)34-2)35-15-22(33)29-19-11-7-4-8-12-19/h3-14,25H,15H2,1-2H3,(H,29,33)(H2,30,31,36)/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.627 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 522.025 g/mol  logS: -8.25676  SlogP: 4.9807  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0931718  Sterimol/B1: 2.41818  Sterimol/B2: 4.71512  Sterimol/B3: 7.11511
  Sterimol/B4: 8.96842  Sterimol/L: 20.5932 
 
 Surface and Volume Properties
  Accessible surface: 810.395  Positive charged surface: 431.692  Negative charged surface: 378.703  Volume: 471.5
  Hydrophobic surface: 621.057  Hydrophilic surface: 189.338
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.