MMsINC Database Search


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MMsINC code: MMs02313662

Type: Neutral
Formula: C₁₁H₁₄S₂

SMILES:

S1CCCSC1(C)c1ccccc1

InChI:

InChI=1/C11H14S2/c1-11(12-8-5-9-13-11)10-6-3-2-4-7-10/h2-4,6-7H,5,8-9H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3099 kcal/mol

Physical Properties
Molecular Weight: 210.365 g/mol	logS: -4.07598	SlogP: 4.0409	Reactive groups: 0

Topological Properties
Globularity: 0.127085	Sterimol/B1: 1.969	Sterimol/B2: 3.66206	Sterimol/B3: 3.66515
Sterimol/B4: 5.18339	Sterimol/L: 12.3519

Surface and Volume Properties
Accessible surface: 396.019	Positive charged surface: 238.659	Negative charged surface: 157.36	Volume: 206.875
Hydrophobic surface: 327.635	Hydrophilic surface: 68.384

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.