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CHEMDIV-ZINC06798794

 MMsINC code: MMs01027156
Type: Neutral
Formula: C20H21ClN2OS
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NCCC(C)C)cccc3)cc1
InChI:   InChI=1/C20H21ClN2OS/c1-13(2)11-12-22-20(24)18-19(16-5-3-4-6-17(16)23-18)25-15-9-7-14(21)8-10-15/h3-10,13,23H,11-12H2,1-2H3,(H,22,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4181 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.92 g/mol  logS: -7.1128  SlogP: 5.7484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.082591  Sterimol/B1: 2.97035  Sterimol/B2: 5.83683  Sterimol/B3: 6.53051
  Sterimol/B4: 6.60568  Sterimol/L: 16.1755 
 
 Surface and Volume Properties
  Accessible surface: 648.096  Positive charged surface: 350.122  Negative charged surface: 295.042  Volume: 354
  Hydrophobic surface: 553.071  Hydrophilic surface: 95.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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.