MMsINC Database Search


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MMsINC code: MMs02368819

Type: Neutral
Formula: C₁₂H₁₄S₂

SMILES:

S1CCCSC1\C=C\c1ccccc1

InChI:

InChI=1/C12H14S2/c1-2-5-11(6-3-1)7-8-12-13-9-4-10-14-12/h1-3,5-8,12H,4,9-10H2/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.8115 kcal/mol

Physical Properties
Molecular Weight: 222.376 g/mol	logS: -4.07936	SlogP: 3.896	Reactive groups: 0

Topological Properties
Globularity: 0.0503895	Sterimol/B1: 3.49295	Sterimol/B2: 3.66258	Sterimol/B3: 3.66456
Sterimol/B4: 4.27072	Sterimol/L: 14.6978

Surface and Volume Properties
Accessible surface: 445.926	Positive charged surface: 252.173	Negative charged surface: 193.753	Volume: 220.75
Hydrophobic surface: 367.557	Hydrophilic surface: 78.369

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.