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CHEMDIV-ZINC06748672

 MMsINC code: MMs01011034
Type: Neutral
Formula: C23H25N3OS2
SMILES:   S1c2cc(ccc2-n2cc(nc12)-c1ccc(cc1)C)C(=O)NCCCSCCC
InChI:   InChI=1/C23H25N3OS2/c1-3-12-28-13-4-11-24-22(27)18-9-10-20-21(14-18)29-23-25-19(15-26(20)23)17-7-5-16(2)6-8-17/h5-10,14-15H,3-4,11-13H2,1-2H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=83.1202 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.605 g/mol  logS: -7.65062  SlogP: 5.57542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00393134  Sterimol/B1: 2.37586  Sterimol/B2: 2.51349  Sterimol/B3: 3.17452
  Sterimol/B4: 7.31138  Sterimol/L: 26.768 
 
 Surface and Volume Properties
  Accessible surface: 765.831  Positive charged surface: 448.558  Negative charged surface: 317.273  Volume: 411.75
  Hydrophobic surface: 622.702  Hydrophilic surface: 143.129
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.