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CHEMDIV-ZINC06798840

 MMsINC code: MMs01027206
Type: Neutral
Formula: C23H19ClN2OS
SMILES:   Clc1ccc(cc1)CNC(=O)c1[nH]c2c(ccc(c2)C)c1Sc1ccccc1
InChI:   InChI=1/C23H19ClN2OS/c1-15-7-12-19-20(13-15)26-21(22(19)28-18-5-3-2-4-6-18)23(27)25-14-16-8-10-17(24)11-9-16/h2-13,26H,14H2,1H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.8852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.937 g/mol  logS: -7.7952  SlogP: 6.47732  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.100642  Sterimol/B1: 2.24751  Sterimol/B2: 3.47886  Sterimol/B3: 4.95848
  Sterimol/B4: 11.8376  Sterimol/L: 16.9816 
 
 Surface and Volume Properties
  Accessible surface: 690.529  Positive charged surface: 340.173  Negative charged surface: 347.852  Volume: 380.625
  Hydrophobic surface: 633.262  Hydrophilic surface: 57.267
 
 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.