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CHEMDIV-ZINC03024770

 MMsINC code: MMs00904095
Type: Neutral
Formula: C26H27ClFN3O3S
SMILES:   Clc1cc(N2CCN(S(=O)(=O)c3cc(C(=O)Nc4ccc(cc4)C(C)C)c(F)cc3)CC2
)ccc1
InChI:   InChI=1/C26H27ClFN3O3S/c1-18(2)19-6-8-21(9-7-19)29-26(32)24-17-23(10-11-25(24)28)35(33,34)31-14-12-30(13-15-31)22-5-3-4-20(27)16-22/h3-11,16-18H,12-15H2,1-2H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=167.973 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 516.037 g/mol  logS: -7.67265  SlogP: 5.3657  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105204  Sterimol/B1: 3.84746  Sterimol/B2: 4.58738  Sterimol/B3: 6.3361
  Sterimol/B4: 8.16603  Sterimol/L: 18.966 
 
 Surface and Volume Properties
  Accessible surface: 788  Positive charged surface: 429.434  Negative charged surface: 358.566  Volume: 461.125
  Hydrophobic surface: 648.279  Hydrophilic surface: 139.721
 
 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.