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CHEMDIV-ZINC06798821

 MMsINC code: MMs01027186
Type: Neutral
Formula: C24H21ClN2OS
SMILES:   Clc1ccc(Sc2c3c([nH]c2C(=O)NCCc2ccccc2)cc(cc3)C)cc1
InChI:   InChI=1/C24H21ClN2OS/c1-16-7-12-20-21(15-16)27-22(23(20)29-19-10-8-18(25)9-11-19)24(28)26-14-13-17-5-3-2-4-6-17/h2-12,15,27H,13-14H2,1H3,(H,26,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.5251 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.964 g/mol  logS: -7.85667  SlogP: 6.25339  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0662587  Sterimol/B1: 2.28439  Sterimol/B2: 3.70391  Sterimol/B3: 5.08108
  Sterimol/B4: 11.4361  Sterimol/L: 18.6872 
 
 Surface and Volume Properties
  Accessible surface: 719.787  Positive charged surface: 366.787  Negative charged surface: 350.496  Volume: 399.5
  Hydrophobic surface: 665.484  Hydrophilic surface: 54.303
 
 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.