MMsINC Database Search


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MMsINC code: MMs02253701

Type: Neutral
Formula: C₂₂H₂₂S₃

SMILES:

S(Cc1ccccc1)C(SCc1ccccc1)SCc1ccccc1

InChI:

InChI=1/C22H22S3/c1-4-10-19(11-5-1)16-23-22(24-17-20-12-6-2-7-13-20)25-18-21-14-8-3-9-15-21/h1-15,22H,16-18H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.9238 kcal/mol

Physical Properties
Molecular Weight: 382.616 g/mol	logS: -7.30637	SlogP: 7.8694	Reactive groups: 0

Topological Properties
Globularity: 0.0750265	Sterimol/B1: 2.88558	Sterimol/B2: 3.75594	Sterimol/B3: 4.03189
Sterimol/B4: 12.9373	Sterimol/L: 16.4649

Surface and Volume Properties
Accessible surface: 691.298	Positive charged surface: 369.128	Negative charged surface: 322.171	Volume: 382.25
Hydrophobic surface: 615.929	Hydrophilic surface: 75.369

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: 1

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Ions/Tautomers related molecules: no related molecules available.