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ENAMINE-ZINC05413593

 MMsINC code: MMs01610262
Type: Neutral
Formula: C21H25ClN2O3S
SMILES:   Clc1cccc(NCC(=O)Nc2sc3CC(CCc3c2C(OCC)=O)C)c1C
InChI:   InChI=1/C21H25ClN2O3S/c1-4-27-21(26)19-14-9-8-12(2)10-17(14)28-20(19)24-18(25)11-23-16-7-5-6-15(22)13(16)3/h5-7,12,23H,4,8-11H2,1-3H3,(H,24,25)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=104.528 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.961 g/mol  logS: -6.35051  SlogP: 5.06196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0257067  Sterimol/B1: 2.08409  Sterimol/B2: 2.53995  Sterimol/B3: 4.82602
  Sterimol/B4: 10.4976  Sterimol/L: 19.624 
 
 Surface and Volume Properties
  Accessible surface: 711.954  Positive charged surface: 436.426  Negative charged surface: 275.528  Volume: 391.25
  Hydrophobic surface: 592.397  Hydrophilic surface: 119.557
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.