MMsINC Database Search


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MMsINC code: MMs03220099

Type: Neutral
Formula: C₁₀H₁₂S

SMILES:

S1CC(CC1)c1ccccc1

InChI:

InChI=1/C10H12S/c1-2-4-9(5-3-1)10-6-7-11-8-10/h1-5,10H,6-8H2/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.4084 kcal/mol

Physical Properties
Molecular Weight: 164.272 g/mol	logS: -2.63696	SlogP: 2.9071	Reactive groups: 0

Topological Properties
Globularity: 0.16299	Sterimol/B1: 3.15134	Sterimol/B2: 3.50486	Sterimol/B3: 3.97686
Sterimol/B4: 4.19256	Sterimol/L: 11.2046

Surface and Volume Properties
Accessible surface: 361.769	Positive charged surface: 221.359	Negative charged surface: 140.41	Volume: 171.875
Hydrophobic surface: 312.193	Hydrophilic surface: 49.576

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.