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CHEMSTAR-ZINC04082152

 MMsINC code: MMs01100562
Type: Neutral
Formula: C24H27N3OS2
SMILES:   S\1\C(=C\2/Sc3c(N/2CC)cccc3)\C(=O)N(CCCC)/C/1=N/c1cc(ccc1C)C
InChI:   InChI=1/C24H27N3OS2/c1-5-7-14-27-22(28)21(23-26(6-2)19-10-8-9-11-20(19)29-23)30-24(27)25-18-15-16(3)12-13-17(18)4/h8-13,15H,5-7,14H2,1-4H3/b23-21-,25-24-

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Potential Energy
Epot(MMFF94)=129.818 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 437.632 g/mol  logS: -7.55899  SlogP: 6.46774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0701146  Sterimol/B1: 2.40813  Sterimol/B2: 3.62406  Sterimol/B3: 3.97925
  Sterimol/B4: 12.7003  Sterimol/L: 16.9136 
 
 Surface and Volume Properties
  Accessible surface: 712.556  Positive charged surface: 436.459  Negative charged surface: 276.097  Volume: 421.375
  Hydrophobic surface: 579.622  Hydrophilic surface: 132.934
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.