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PUBCHEM-ZINC03183228

 MMsINC code: MMs03005833
Type: Neutral
Formula: C27H22ClN3O3S
SMILES:   Clc1ccc(S(=O)(=O)Nc2ccccc2C(=O)Nc2cc3c4c(n(c3cc2)CC)cccc4)cc
1
InChI:   InChI=1/C27H22ClN3O3S/c1-2-31-25-10-6-4-7-21(25)23-17-19(13-16-26(23)31)29-27(32)22-8-3-5-9-24(22)30-35(33,34)20-14-11-18(28)12-15-20/h3-17,30H,2H2,1H3,(H,29,32)

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Potential Energy
Epot(MMFF94)=102.401 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 504.01 g/mol  logS: -8.1088  SlogP: 6.7873  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719845  Sterimol/B1: 4.47837  Sterimol/B2: 4.49693  Sterimol/B3: 5.88628
  Sterimol/B4: 7.20991  Sterimol/L: 17.0598 
 
 Surface and Volume Properties
  Accessible surface: 748.937  Positive charged surface: 354.951  Negative charged surface: 381.946  Volume: 450.375
  Hydrophobic surface: 627.672  Hydrophilic surface: 121.265
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.