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CHEMSTAR-ZINC04065378

 MMsINC code: MMs01093896
Type: Neutral
Formula: C24H25N3OS2
SMILES:   S\1\C(=C\2/Sc3c(N/2C)cccc3)\C(=O)N(/C/1=N/c1cc(ccc1)C)C1CCCC
C1
InChI:   InChI=1/C24H25N3OS2/c1-16-9-8-10-17(15-16)25-24-27(18-11-4-3-5-12-18)22(28)21(30-24)23-26(2)19-13-6-7-14-20(19)29-23/h6-10,13-15,18H,3-5,11-12H2,1-2H3/b23-21-,25-24-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.542 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.616 g/mol  logS: -7.49825  SlogP: 6.30182  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.063823  Sterimol/B1: 2.74114  Sterimol/B2: 3.21394  Sterimol/B3: 4.60658
  Sterimol/B4: 10.4289  Sterimol/L: 18.4159 
 
 Surface and Volume Properties
  Accessible surface: 698.007  Positive charged surface: 443.378  Negative charged surface: 254.63  Volume: 412.5
  Hydrophobic surface: 616.872  Hydrophilic surface: 81.135
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.