MMsINC Database Search


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MMsINC code: MMs03220100

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2773 kcal/mol

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

Topological Properties
Globularity: 0.17537	Sterimol/B1: 3.11502	Sterimol/B2: 3.42958	Sterimol/B3: 3.68531
Sterimol/B4: 4.2989	Sterimol/L: 11.0717

Surface and Volume Properties
Accessible surface: 358.466	Positive charged surface: 219.001	Negative charged surface: 139.464	Volume: 171.375
Hydrophobic surface: 309.891	Hydrophilic surface: 48.575

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.