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CHEMDIV-ZINC02115623

 MMsINC code: MMs00870806
Type: Neutral
Formula: C19H20ClN3OS
SMILES:   Clc1sc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCCCN(C)C
InChI:   InChI=1/C19H20ClN3OS/c1-23(2)11-5-10-21-19(24)14-12-16(17-8-9-18(20)25-17)22-15-7-4-3-6-13(14)15/h3-4,6-9,12H,5,10-11H2,1-2H3,(H,21,24)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.741 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 373.908 g/mol  logS: -5.28249  SlogP: 4.2982  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0157886  Sterimol/B1: 2.37794  Sterimol/B2: 3.76408  Sterimol/B3: 7.2731
  Sterimol/B4: 7.89122  Sterimol/L: 16.7974 
 
 Surface and Volume Properties
  Accessible surface: 654.831  Positive charged surface: 387.388  Negative charged surface: 261.78  Volume: 348.5
  Hydrophobic surface: 595.306  Hydrophilic surface: 59.525
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00870807
CHEMDIV-ZINC02115623