MMsINC Database Search


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MMsINC code: MMs02876207

Type: Neutral
Formula: C₁₅H₁₆S

SMILES:

S(C(C)(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H16S/c1-15(2,13-9-5-3-6-10-13)16-14-11-7-4-8-12-14/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.23 kcal/mol

Physical Properties
Molecular Weight: 228.359 g/mol	logS: -4.8286	SlogP: 5.0255	Reactive groups: 0

Topological Properties
Globularity: 0.298888	Sterimol/B1: 2.11928	Sterimol/B2: 3.0061	Sterimol/B3: 5.36262
Sterimol/B4: 7.06202	Sterimol/L: 11.0477

Surface and Volume Properties
Accessible surface: 434.255	Positive charged surface: 244.551	Negative charged surface: 189.704	Volume: 238.125
Hydrophobic surface: 375.933	Hydrophilic surface: 58.322

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.