MMsINC Database Search


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MMsINC code: MMs02998362

Type: Neutral
Formula: C₁₄H₁₄S

SMILES:

S(C(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C14H14S/c1-12(13-8-4-2-5-9-13)15-14-10-6-3-7-11-14/h2-12H,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.2653 kcal/mol

Physical Properties
Molecular Weight: 214.332 g/mol	logS: -4.50139	SlogP: 4.6354	Reactive groups: 0

Topological Properties
Globularity: 0.085732	Sterimol/B1: 2.44221	Sterimol/B2: 2.8279	Sterimol/B3: 3.97719
Sterimol/B4: 5.1728	Sterimol/L: 14.4558

Surface and Volume Properties
Accessible surface: 440.166	Positive charged surface: 234.057	Negative charged surface: 206.109	Volume: 225.375
Hydrophobic surface: 396.103	Hydrophilic surface: 44.063

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.