MMsINC Database Search


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MMsINC code: MMs02214849

Type: Neutral
Formula: C₁₈H₂₀S₂

SMILES:

S1Cc2cccc(CSCc3cccc(C1)c3C)c2C

InChI:

InChI=1/C18H20S2/c1-13-15-5-3-6-16(13)10-20-12-18-8-4-7-17(14(18)2)11-19-9-15/h3-8H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.133 kcal/mol

Physical Properties
Molecular Weight: 300.49 g/mol	logS: -6.1539	SlogP: 6.54924	Reactive groups: 0

Topological Properties
Globularity: 0.719742	Sterimol/B1: 2.25534	Sterimol/B2: 4.07693	Sterimol/B3: 6.34582
Sterimol/B4: 6.81275	Sterimol/L: 10.8535

Surface and Volume Properties
Accessible surface: 461.049	Positive charged surface: 280.875	Negative charged surface: 180.174	Volume: 301
Hydrophobic surface: 374.044	Hydrophilic surface: 87.005

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.