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CHEMSTAR-ZINC04122801

 MMsINC code: MMs01107428
Type: Neutral
Formula: C27H24ClN3O2S
SMILES:   Clc1c2c(sc1C(=O)Nc1ccc(N3CCN(CC3)C(=O)c3ccccc3C)cc1)cccc2
InChI:   InChI=1/C27H24ClN3O2S/c1-18-6-2-3-7-21(18)27(33)31-16-14-30(15-17-31)20-12-10-19(11-13-20)29-26(32)25-24(28)22-8-4-5-9-23(22)34-25/h2-13H,14-17H2,1H3,(H,29,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=190.23 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 490.027 g/mol  logS: -8.12716  SlogP: 6.07782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0435503  Sterimol/B1: 2.3621  Sterimol/B2: 3.85741  Sterimol/B3: 4.96025
  Sterimol/B4: 6.44763  Sterimol/L: 23.4242 
 
 Surface and Volume Properties
  Accessible surface: 765.904  Positive charged surface: 416.129  Negative charged surface: 344.34  Volume: 450.625
  Hydrophobic surface: 696.274  Hydrophilic surface: 69.63
 
 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: 0
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Ions/Tautomers related molecules: no related molecules available.