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CHEMDIV-ZINC06914065

 MMsINC code: MMs01060344
Type: Neutral
Formula: C21H17ClN2OS
SMILES:   Clc1ccccc1CNC(=O)c1sc(-n2c3c(cc2C)cccc3)cc1
InChI:   InChI=1/C21H17ClN2OS/c1-14-12-15-6-3-5-9-18(15)24(14)20-11-10-19(26-20)21(25)23-13-16-7-2-4-8-17(16)22/h2-12H,13H2,1H3,(H,23,25)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.4688 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.899 g/mol  logS: -6.47229  SlogP: 5.85022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0915261  Sterimol/B1: 2.30209  Sterimol/B2: 2.59323  Sterimol/B3: 5.65058
  Sterimol/B4: 8.03775  Sterimol/L: 16.2489 
 
 Surface and Volume Properties
  Accessible surface: 643.072  Positive charged surface: 305.381  Negative charged surface: 332.127  Volume: 353
  Hydrophobic surface: 590.411  Hydrophilic surface: 52.661
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.