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CHEMDIV-ZINC06798743

 MMsINC code: MMs01027101
Type: Neutral
Formula: C23H19ClN2OS
SMILES:   Clc1cc(ccc1)CNC(=O)c1[nH]c2c(cccc2)c1Sc1ccc(cc1)C
InChI:   InChI=1/C23H19ClN2OS/c1-15-9-11-18(12-10-15)28-22-19-7-2-3-8-20(19)26-21(22)23(27)25-14-16-5-4-6-17(24)13-16/h2-13,26H,14H2,1H3,(H,25,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.2233 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: 0.11679  Sterimol/B1: 2.44046  Sterimol/B2: 3.54091  Sterimol/B3: 5.97308
  Sterimol/B4: 10.8051  Sterimol/L: 16.3696 
 
 Surface and Volume Properties
  Accessible surface: 687.178  Positive charged surface: 340.525  Negative charged surface: 343.793  Volume: 379.875
  Hydrophobic surface: 630.419  Hydrophilic surface: 56.759
 
 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.