MMsINC Database Search


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MMsINC code: MMs02667264

Type: Neutral
Formula: C₁₁H₁₄S₂

SMILES:

S1CCCSC1c1ccc(cc1)C

InChI:

InChI=1/C11H14S2/c1-9-3-5-10(6-4-9)11-12-7-2-8-13-11/h3-6,11H,2,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.1044 kcal/mol

Physical Properties
Molecular Weight: 210.365 g/mol	logS: -4.04746	SlogP: 3.95922	Reactive groups: 0

Topological Properties
Globularity: 0.0708009	Sterimol/B1: 3.34391	Sterimol/B2: 3.6618	Sterimol/B3: 3.66575
Sterimol/B4: 4.21238	Sterimol/L: 13.2657

Surface and Volume Properties
Accessible surface: 419.264	Positive charged surface: 255.378	Negative charged surface: 163.886	Volume: 207.125
Hydrophobic surface: 354.775	Hydrophilic surface: 64.489

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.