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CHEMSTAR-ZINC04082160

 MMsINC code: MMs01100570
Type: Neutral
Formula: C25H24N4OS2
SMILES:   S\1\C(=C\2/Sc3c(N/2CC)cccc3)\C(=O)N(CCCC)/C/1=N/c1c2c(nccc2)
ccc1
InChI:   InChI=1/C25H24N4OS2/c1-3-5-16-29-23(30)22(24-28(4-2)20-13-6-7-14-21(20)31-24)32-25(29)27-19-12-8-11-18-17(19)10-9-15-26-18/h6-15H,3-5,16H2,1-2H3/b24-22-,27-25-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.598 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 460.626 g/mol  logS: -7.51314  SlogP: 6.3991  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0792276  Sterimol/B1: 2.43801  Sterimol/B2: 3.74592  Sterimol/B3: 5.02778
  Sterimol/B4: 11.2369  Sterimol/L: 18.8125 
 
 Surface and Volume Properties
  Accessible surface: 720.451  Positive charged surface: 439.606  Negative charged surface: 275.68  Volume: 434.25
  Hydrophobic surface: 566.769  Hydrophilic surface: 153.682
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.