MMsINC Database Search


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MMsINC code: MMs02672442

Type: Neutral
Formula: C₁₁H₁₄S₂

SMILES:

S1CCCSCc2cc(C1)ccc2

InChI:

InChI=1/C11H14S2/c1-3-10-7-11(4-1)9-13-6-2-5-12-8-10/h1,3-4,7H,2,5-6,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.701 kcal/mol

Physical Properties
Molecular Weight: 210.365 g/mol	logS: -3.66637	SlogP: 4.0895	Reactive groups: 0

Topological Properties
Globularity: 0.149663	Sterimol/B1: 2.89585	Sterimol/B2: 3.47119	Sterimol/B3: 4.41277
Sterimol/B4: 5.40985	Sterimol/L: 10.349

Surface and Volume Properties
Accessible surface: 378.319	Positive charged surface: 228.145	Negative charged surface: 150.175	Volume: 201.5
Hydrophobic surface: 277.163	Hydrophilic surface: 101.156

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.