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CHEMDIV-ZINC03909668

 MMsINC code: MMs00920593
Type: Neutral
Formula: C19H17ClN2OS
SMILES:   Clc1sc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NC1CCCC1
InChI:   InChI=1/C19H17ClN2OS/c20-18-10-9-17(24-18)16-11-14(13-7-3-4-8-15(13)22-16)19(23)21-12-5-1-2-6-12/h3-4,7-12H,1-2,5-6H2,(H,21,23)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.7026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 356.877 g/mol  logS: -6.13875  SlogP: 5.2891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04455  Sterimol/B1: 2.52391  Sterimol/B2: 3.48211  Sterimol/B3: 3.52417
  Sterimol/B4: 12.5746  Sterimol/L: 14.3099 
 
 Surface and Volume Properties
  Accessible surface: 601.562  Positive charged surface: 302.277  Negative charged surface: 293.749  Volume: 326.375
  Hydrophobic surface: 556.797  Hydrophilic surface: 44.765
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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.