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CHEMDIV-ZINC04881689

 MMsINC code: MMs00960445
Type: Neutral
Formula: C23H19ClN2OS
SMILES:   Clc1sc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCc1ccc(cc1)CC
InChI:   InChI=1/C23H19ClN2OS/c1-2-15-7-9-16(10-8-15)14-25-23(27)18-13-20(21-11-12-22(24)28-21)26-19-6-4-3-5-17(18)19/h3-13H,2,14H2,1H3,(H,25,27)

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Potential Energy
Epot(MMFF94)=79.2768 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.937 g/mol  logS: -7.93987  SlogP: 6.37547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0312475  Sterimol/B1: 3.5919  Sterimol/B2: 3.75964  Sterimol/B3: 6.00403
  Sterimol/B4: 8.60368  Sterimol/L: 18.4484 
 
 Surface and Volume Properties
  Accessible surface: 694.718  Positive charged surface: 341.296  Negative charged surface: 347.734  Volume: 381.75
  Hydrophobic surface: 612.121  Hydrophilic surface: 82.597
 
 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.