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PUBCHEM-ZINC01111600

 MMsINC code: MMs02772232
Type: Neutral
Formula: C21H21ClN2O4S2
SMILES:   Clc1c2c(sc1C(=O)Nc1ccc(S(=O)(=O)N3CC(OC(C3)C)C)cc1)cccc2
InChI:   InChI=1/C21H21ClN2O4S2/c1-13-11-24(12-14(2)28-13)30(26,27)16-9-7-15(8-10-16)23-21(25)20-19(22)17-5-3-4-6-18(17)29-20/h3-10,13-14H,11-12H2,1-2H3,(H,23,25)/t13-,14+

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Potential Energy
Epot(MMFF94)=90.7104 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 464.994 g/mol  logS: -6.60197  SlogP: 4.6049  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0458425  Sterimol/B1: 2.04288  Sterimol/B2: 4.37531  Sterimol/B3: 4.81448
  Sterimol/B4: 7.52188  Sterimol/L: 20.9161 
 
 Surface and Volume Properties
  Accessible surface: 712.012  Positive charged surface: 366.03  Negative charged surface: 340.266  Volume: 396.875
  Hydrophobic surface: 571.365  Hydrophilic surface: 140.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.