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CHEMSTAR-ZINC04082151

 MMsINC code: MMs01100561
Type: Neutral
Formula: C24H27N3OS2
SMILES:   S\1\C(=C\2/Sc3c(N/2CC)cccc3)\C(=O)N(CCCC)/C/1=N/c1ccc(cc1C)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)25-18-13-12-16(3)15-17(18)4/h8-13,15H,5-7,14H2,1-4H3/b23-21-,25-24-

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Potential Energy
Epot(MMFF94)=129.704 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: 0.0603802  Sterimol/B1: 2.46854  Sterimol/B2: 3.23404  Sterimol/B3: 4.15853
  Sterimol/B4: 12.3861  Sterimol/L: 17.7202 
 
 Surface and Volume Properties
  Accessible surface: 711.364  Positive charged surface: 434.278  Negative charged surface: 277.086  Volume: 424.5
  Hydrophobic surface: 578.352  Hydrophilic surface: 133.012
 
 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.