MMsINC Database Search


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MMsINC code: MMs02280110

Type: Neutral
Formula: C₂₃H₂₂S₂

SMILES:

S(Cc1ccccc1)C(SCc1ccccc1)\C=C\c1ccccc1

InChI:

InChI=1/C23H22S2/c1-4-10-20(11-5-1)16-17-23(24-18-21-12-6-2-7-13-21)25-19-22-14-8-3-9-15-22/h1-17,23H,18-19H2/b17-16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.3715 kcal/mol

Physical Properties
Molecular Weight: 362.561 g/mol	logS: -7.26455	SlogP: 7.4255	Reactive groups: 0

Topological Properties
Globularity: 0.0738804	Sterimol/B1: 2.55614	Sterimol/B2: 3.41851	Sterimol/B3: 4.22949
Sterimol/B4: 12.3179	Sterimol/L: 16.9204

Surface and Volume Properties
Accessible surface: 674.516	Positive charged surface: 348.429	Negative charged surface: 326.087	Volume: 375.375
Hydrophobic surface: 612.148	Hydrophilic surface: 62.368

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.