MMsINC Database Search


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MMsINC code: MMs02424104

Type: Neutral
Formula: C₁₅H₁₆S₂

SMILES:

S(C(c1ccccc1)c1ccccc1)CCS

InChI:

InChI=1/C15H16S2/c16-11-12-17-15(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0247 kcal/mol

Physical Properties
Molecular Weight: 260.425 g/mol	logS: -5.10668	SlogP: 4.5345	Reactive groups: 1

Topological Properties
Globularity: 0.218813	Sterimol/B1: 3.37481	Sterimol/B2: 3.52135	Sterimol/B3: 4.18124
Sterimol/B4: 7.33944	Sterimol/L: 14.193

Surface and Volume Properties
Accessible surface: 502.275	Positive charged surface: 276.366	Negative charged surface: 225.909	Volume: 262.75
Hydrophobic surface: 424.675	Hydrophilic surface: 77.6

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.