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IFLAB-ZINC01787143

 MMsINC code: MMs01986077
Type: Neutral
Formula: C21H25ClN2O3S
SMILES:   Clc1c(cc(OCCCC(=O)Nc2sc3c(CCCC3)c2C(=O)N)cc1C)C
InChI:   InChI=1/C21H25ClN2O3S/c1-12-10-14(11-13(2)19(12)22)27-9-5-8-17(25)24-21-18(20(23)26)15-6-3-4-7-16(15)28-21/h10-11H,3-9H2,1-2H3,(H2,23,26)(H,24,25)

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Potential Energy
Epot(MMFF94)=79.0927 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.961 g/mol  logS: -5.87655  SlogP: 4.79368  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0122285  Sterimol/B1: 2.34688  Sterimol/B2: 2.94102  Sterimol/B3: 3.19203
  Sterimol/B4: 7.66103  Sterimol/L: 22.0784 
 
 Surface and Volume Properties
  Accessible surface: 715.505  Positive charged surface: 460.453  Negative charged surface: 255.051  Volume: 388.25
  Hydrophobic surface: 580.813  Hydrophilic surface: 134.692
 
 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: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.