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PUBCHEM-ZINC02977724

 MMsINC code: MMs02971562
Type: Neutral
Formula: C26H20N2OS2
SMILES:   S1\C(=C\c2c3c(n(c2)Cc2c4c(ccc2)cccc4)cccc3)\C(=O)N(CC=C)C1=S
InChI:   InChI=1/C26H20N2OS2/c1-2-14-28-25(29)24(31-26(28)30)15-20-17-27(23-13-6-5-12-22(20)23)16-19-10-7-9-18-8-3-4-11-21(18)19/h2-13,15,17H,1,14,16H2/b24-15-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 440.591 g/mol  logS: -8.56387  SlogP: 6.4964  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0640839  Sterimol/B1: 3.22958  Sterimol/B2: 4.12676  Sterimol/B3: 6.2943
  Sterimol/B4: 7.59261  Sterimol/L: 17.935 
 
 Surface and Volume Properties
  Accessible surface: 681.197  Positive charged surface: 324.674  Negative charged surface: 342.643  Volume: 415.75
  Hydrophobic surface: 495.309  Hydrophilic surface: 185.888
 
 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.