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CHEMBRIDGE-ZINC01895985

 MMsINC code: MMs00699651
Type: Neutral
Formula: C23H20N4O2S3
SMILES:   s1c(cc(C(=O)N)c1NC(=O)CSc1ncnc2sc3CCCCc3c12)-c1ccccc1
InChI:   InChI=1/C23H20N4O2S3/c24-20(29)15-10-17(13-6-2-1-3-7-13)32-21(15)27-18(28)11-30-22-19-14-8-4-5-9-16(14)31-23(19)26-12-25-22/h1-3,6-7,10,12H,4-5,8-9,11H2,(H2,24,29)(H,27,28)

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Potential Energy
Epot(MMFF94)=93.5855 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.637 g/mol  logS: -9.58288  SlogP: 5.12824  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00626614  Sterimol/B1: 2.76546  Sterimol/B2: 2.94214  Sterimol/B3: 2.97818
  Sterimol/B4: 9.7879  Sterimol/L: 20.2643 
 
 Surface and Volume Properties
  Accessible surface: 735.179  Positive charged surface: 432.02  Negative charged surface: 297.624  Volume: 419
  Hydrophobic surface: 518.972  Hydrophilic surface: 216.207
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.