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OTAVA-ZINC05413616

 MMsINC code: MMs02596830
Type: Neutral
Formula: C20H23ClN2O3S
SMILES:   Clc1ccc(NCC(=O)Nc2sc3CC(CCc3c2C(OCC)=O)C)cc1
InChI:   InChI=1/C20H23ClN2O3S/c1-3-26-20(25)18-15-9-4-12(2)10-16(15)27-19(18)23-17(24)11-22-14-7-5-13(21)6-8-14/h5-8,12,22H,3-4,9-11H2,1-2H3,(H,23,24)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.8624 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: 0.025425  Sterimol/B1: 2.09795  Sterimol/B2: 2.53412  Sterimol/B3: 4.76222
  Sterimol/B4: 10.1539  Sterimol/L: 20.6958 
 
 Surface and Volume Properties
  Accessible surface: 692.778  Positive charged surface: 416.769  Negative charged surface: 276.009  Volume: 374
  Hydrophobic surface: 563.708  Hydrophilic surface: 129.07
 
 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.