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IFLAB-ZINC05146023

 MMsINC code: MMs02072074
Type: Neutral
Formula: C20H21ClN2O4S
SMILES:   Clc1ccccc1C(=O)Nc1sc2CC(CCc2c1C(=O)NC(OCC)=O)C
InChI:   InChI=1/C20H21ClN2O4S/c1-3-27-20(26)23-18(25)16-13-9-8-11(2)10-15(13)28-19(16)22-17(24)12-6-4-5-7-14(12)21/h4-7,11H,3,8-10H2,1-2H3,(H,22,24)(H,23,25,26)/t11-/m0/s1

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Potential Energy
Epot(MMFF94)=73.9964 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.917 g/mol  logS: -6.59567  SlogP: 4.66484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.048113  Sterimol/B1: 2.15666  Sterimol/B2: 2.40686  Sterimol/B3: 4.95477
  Sterimol/B4: 13.4699  Sterimol/L: 17.2446 
 
 Surface and Volume Properties
  Accessible surface: 689.908  Positive charged surface: 406.127  Negative charged surface: 283.781  Volume: 369.625
  Hydrophobic surface: 543.21  Hydrophilic surface: 146.698
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.