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PUBCHEM-ZINC00739453

 MMsINC code: MMs02734907
Type: Neutral
Formula: C27H24ClN3O3S
SMILES:   Clc1ccc(S(=O)(=O)Nc2ccc(N3CCN(CC3)C(=O)c3cc4c(cc3)cccc4)cc2)
cc1
InChI:   InChI=1/C27H24ClN3O3S/c28-23-7-13-26(14-8-23)35(33,34)29-24-9-11-25(12-10-24)30-15-17-31(18-16-30)27(32)22-6-5-20-3-1-2-4-21(20)19-22/h1-14,19,29H,15-18H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=184.659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 506.026 g/mol  logS: -7.56962  SlogP: 5.2564  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123289  Sterimol/B1: 2.95872  Sterimol/B2: 4.49844  Sterimol/B3: 5.82792
  Sterimol/B4: 7.19652  Sterimol/L: 19.3298 
 
 Surface and Volume Properties
  Accessible surface: 766.384  Positive charged surface: 397.659  Negative charged surface: 357.719  Volume: 453.625
  Hydrophobic surface: 641.267  Hydrophilic surface: 125.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.