MMsINC Database Search


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MMsINC code: MMs02476864

Type: Neutral
Formula: C₂₂H₂₈S₄

SMILES:

S1CCCSCc2ccc(CSCCCSCc3ccc(C1)cc3)cc2

InChI:

InChI=1/C22H28S4/c1-11-23-15-19-3-7-21(8-4-19)17-25-13-2-14-26-18-22-9-5-20(6-10-22)16-24-12-1/h3-10H,1-2,11-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.5272 kcal/mol

Physical Properties
Molecular Weight: 420.73 g/mol	logS: -7.59336	SlogP: 8.179	Reactive groups: 0

Topological Properties
Globularity: 0.110756	Sterimol/B1: 2.53207	Sterimol/B2: 4.17909	Sterimol/B3: 4.82734
Sterimol/B4: 8.34741	Sterimol/L: 15.1294

Surface and Volume Properties
Accessible surface: 664.318	Positive charged surface: 429.71	Negative charged surface: 234.608	Volume: 413.75
Hydrophobic surface: 514.287	Hydrophilic surface: 150.031

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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.