MMsINC Database Search


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MMsINC code: MMs02673679

Type: Neutral
Formula: C₁₁H₁₆S₂

SMILES:

S(C(SCC)c1ccccc1)CC

InChI:

InChI=1/C11H16S2/c1-3-12-11(13-4-2)10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.178 kcal/mol

Physical Properties
Molecular Weight: 212.381 g/mol	logS: -3.87735	SlogP: 4.2869	Reactive groups: 0

Topological Properties
Globularity: 0.162754	Sterimol/B1: 2.22382	Sterimol/B2: 3.33614	Sterimol/B3: 4.09259
Sterimol/B4: 7.89764	Sterimol/L: 12.7848

Surface and Volume Properties
Accessible surface: 453.139	Positive charged surface: 289.992	Negative charged surface: 163.147	Volume: 220.25
Hydrophobic surface: 364.151	Hydrophilic surface: 88.988

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.