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IBS-ZINC01811499

MMsINC code: MMs01776285

Type: Neutral
Formula: C23H23N3O3S3
SMILES:   S1\C(=C/c2ccc(cc2)C)\C(=O)N(CCC(=O)Nc2sc3c(CCCC3)c2C(=O)N)C1
=S
InChI:   InChI=1/C23H23N3O3S3/c1-13-6-8-14(9-7-13)12-17-22(29)26(23(30)32-17)11-10-18(27)25-21-19(20(24)28)15-4-2-3-5-16(15)31-21/h6-9,12H,2-5,10-11H2,1H3,(H2,24,28)(H,25,27)/b17-12-

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Potential Energy
Epot(MMFF94)=94.7822 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 485.653 g/mol  logS: -7.89616  SlogP: 4.26416  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0264059  Sterimol/B1: 4.27292  Sterimol/B2: 4.39337  Sterimol/B3: 4.88089
  Sterimol/B4: 5.10551  Sterimol/L: 23.8633 
 
 Surface and Volume Properties
  Accessible surface: 762.913  Positive charged surface: 431.907  Negative charged surface: 331.006  Volume: 429.75
  Hydrophobic surface: 505.619  Hydrophilic surface: 257.294
 
 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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.