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NANOSIN-ZINC04417458

 MMsINC code: MMs02205988
Type: Neutral
Formula: C22H18N4O4S4
SMILES:   S1\C(=C/c2ccccc2)\C(=O)N(CCC(=O)Nc2ccc(S(=O)(=O)Nc3sccn3)cc2
)C1=S
InChI:   InChI=1/C22H18N4O4S4/c27-19(10-12-26-20(28)18(33-22(26)31)14-15-4-2-1-3-5-15)24-16-6-8-17(9-7-16)34(29,30)25-21-23-11-13-32-21/h1-9,11,13-14H,10,12H2,(H,23,25)(H,24,27)/b18-14-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.5562 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 530.674 g/mol  logS: -7.24951  SlogP: 4.1739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333952  Sterimol/B1: 4.03678  Sterimol/B2: 4.33808  Sterimol/B3: 4.6275
  Sterimol/B4: 5.95704  Sterimol/L: 23.4113 
 
 Surface and Volume Properties
  Accessible surface: 771.792  Positive charged surface: 372.058  Negative charged surface: 399.734  Volume: 437.75
  Hydrophobic surface: 485.977  Hydrophilic surface: 285.815
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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.