MMsINC Database Search


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MMsINC code: MMs02390083

Type: Neutral
Formula: C₂₂H₂₈S₄

SMILES:

S1CCCSCc2cc(CSCCCSCc3cc(C1)ccc3)ccc2

InChI:

InChI=1/C22H28S4/c1-5-19-13-20(6-1)16-24-10-4-12-26-18-22-8-2-7-21(14-22)17-25-11-3-9-23-15-19/h1-2,5-8,13-14H,3-4,9-12,15-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.921 kcal/mol

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

Topological Properties
Globularity: 0.0347842	Sterimol/B1: 2.15548	Sterimol/B2: 3.79269	Sterimol/B3: 6.45159
Sterimol/B4: 6.99573	Sterimol/L: 17.8802

Surface and Volume Properties
Accessible surface: 673.248	Positive charged surface: 453.023	Negative charged surface: 220.225	Volume: 414.375
Hydrophobic surface: 591.99	Hydrophilic surface: 81.258

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.