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ENAMINE-ZINC06832383

 MMsINC code: MMs01701766
Type: Neutral
Formula: C21H20ClN3O2S
SMILES:   Clc1ccc(cc1)C(=O)N1CC(CCC1)C(=O)Nc1cc2sc(nc2cc1)C
InChI:   InChI=1/C21H20ClN3O2S/c1-13-23-18-9-8-17(11-19(18)28-13)24-20(26)15-3-2-10-25(12-15)21(27)14-4-6-16(22)7-5-14/h4-9,11,15H,2-3,10,12H2,1H3,(H,24,26)/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.5722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.929 g/mol  logS: -5.142  SlogP: 4.74902  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264176  Sterimol/B1: 3.1931  Sterimol/B2: 3.31847  Sterimol/B3: 4.24009
  Sterimol/B4: 4.86375  Sterimol/L: 22.4809 
 
 Surface and Volume Properties
  Accessible surface: 675.435  Positive charged surface: 363.298  Negative charged surface: 312.136  Volume: 372.125
  Hydrophobic surface: 587.633  Hydrophilic surface: 87.802
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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.