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OTAVA-ZINC05413611

 MMsINC code: MMs02596827
Type: Neutral
Formula: C20H23ClN2O3S
SMILES:   Clc1cc(NCC(=O)Nc2sc3CC(CCc3c2C(OCC)=O)C)ccc1
InChI:   InChI=1/C20H23ClN2O3S/c1-3-26-20(25)18-15-8-7-12(2)9-16(15)27-19(18)23-17(24)11-22-14-6-4-5-13(21)10-14/h4-6,10,12,22H,3,7-9,11H2,1-2H3,(H,23,24)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.8888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.934 g/mol  logS: -6.19004  SlogP: 4.75354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0238122  Sterimol/B1: 2.09996  Sterimol/B2: 2.52914  Sterimol/B3: 4.71401
  Sterimol/B4: 10.4873  Sterimol/L: 19.4887 
 
 Surface and Volume Properties
  Accessible surface: 696.361  Positive charged surface: 418.778  Negative charged surface: 277.583  Volume: 372.75
  Hydrophobic surface: 566.535  Hydrophilic surface: 129.826
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.