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ASINEX-ZINC00920873

 MMsINC code: MMs00220967
Type: Neutral
Formula: C21H20ClN3O2S
SMILES:   Clc1cc(NC(=O)c2c3CCCc3sc2NCc2ncccc2)c(OC)cc1
InChI:   InChI=1/C21H20ClN3O2S/c1-27-17-9-8-13(22)11-16(17)25-20(26)19-15-6-4-7-18(15)28-21(19)24-12-14-5-2-3-10-23-14/h2-3,5,8-11,24H,4,6-7,12H2,1H3,(H,25,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.605 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.929 g/mol  logS: -5.13728  SlogP: 5.42454  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.146435  Sterimol/B1: 2.31877  Sterimol/B2: 3.83421  Sterimol/B3: 7.3006
  Sterimol/B4: 10.3567  Sterimol/L: 14.3106 
 
 Surface and Volume Properties
  Accessible surface: 700.841  Positive charged surface: 441.264  Negative charged surface: 259.577  Volume: 377
  Hydrophobic surface: 642.701  Hydrophilic surface: 58.14
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.