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CHEMDIV-ZINC03048954

 MMsINC code: MMs00908234
Type: Neutral
Formula: C21H17ClN2O3S
SMILES:   Clc1ccccc1OC(=O)c1cccnc1SCC(=O)N(C)c1ccccc1
InChI:   InChI=1/C21H17ClN2O3S/c1-24(15-8-3-2-4-9-15)19(25)14-28-20-16(10-7-13-23-20)21(26)27-18-12-6-5-11-17(18)22/h2-13H,14H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.897 g/mol  logS: -6.19819  SlogP: 4.7093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.050659  Sterimol/B1: 4.05829  Sterimol/B2: 4.28166  Sterimol/B3: 4.86378
  Sterimol/B4: 7.60851  Sterimol/L: 17.2423 
 
 Surface and Volume Properties
  Accessible surface: 681.39  Positive charged surface: 386.225  Negative charged surface: 295.165  Volume: 371.375
  Hydrophobic surface: 605.931  Hydrophilic surface: 75.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.