MMsINC Database Search


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MMsINC code: MMs02856905

Type: Neutral
Formula: C₁₀H₁₂S₂

SMILES:

S1CCSC1c1cc(ccc1)C

InChI:

InChI=1/C10H12S2/c1-8-3-2-4-9(7-8)10-11-5-6-12-10/h2-4,7,10H,5-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0184 kcal/mol

Physical Properties
Molecular Weight: 196.338 g/mol	logS: -3.84569	SlogP: 3.56912	Reactive groups: 0

Topological Properties
Globularity: 0.0523817	Sterimol/B1: 2.40229	Sterimol/B2: 3.5733	Sterimol/B3: 3.65364
Sterimol/B4: 5.60358	Sterimol/L: 12.1821

Surface and Volume Properties
Accessible surface: 398.386	Positive charged surface: 233.712	Negative charged surface: 164.674	Volume: 193.5
Hydrophobic surface: 322.813	Hydrophilic surface: 75.573

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.