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CHEMDIV-ZINC06798748

 MMsINC code: MMs01027106
Type: Neutral
Formula: C23H19ClN2OS
SMILES:   Clc1ccc(cc1)CNC(=O)c1[nH]c2c(cccc2)c1Sc1ccc(cc1)C
InChI:   InChI=1/C23H19ClN2OS/c1-15-6-12-18(13-7-15)28-22-19-4-2-3-5-20(19)26-21(22)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)=63.807 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: 0.112455  Sterimol/B1: 2.39692  Sterimol/B2: 2.44413  Sterimol/B3: 6.00515
  Sterimol/B4: 10.7943  Sterimol/L: 17.5211 
 
 Surface and Volume Properties
  Accessible surface: 689.378  Positive charged surface: 341.812  Negative charged surface: 344.706  Volume: 382.125
  Hydrophobic surface: 632.619  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.