MMsINC Database Search


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MMsINC code: MMs00829899

Type: Neutral
Formula: C₁₆H₁₂S₂

SMILES:

S1C=C(SC=C1c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H12S2/c1-3-7-13(8-4-1)15-11-18-16(12-17-15)14-9-5-2-6-10-14/h1-12H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.827 kcal/mol

Physical Properties
Molecular Weight: 268.404 g/mol	logS: -4.74376	SlogP: 5.4636	Reactive groups: 0

Topological Properties
Globularity: 0.0668321	Sterimol/B1: 3.33175	Sterimol/B2: 3.44235	Sterimol/B3: 3.84272
Sterimol/B4: 3.91637	Sterimol/L: 16.4671

Surface and Volume Properties
Accessible surface: 488.084	Positive charged surface: 226.818	Negative charged surface: 261.266	Volume: 259.875
Hydrophobic surface: 419.652	Hydrophilic surface: 68.432

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.