MMsINC Database Search


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MMsINC code: MMs02291207

Type: Neutral
Formula: C₁₀H₁₂S

SMILES:

S(Cc1ccccc1)CC=C

InChI:

InChI=1/C10H12S/c1-2-8-11-9-10-6-4-3-5-7-10/h2-7H,1,8-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3779 kcal/mol

Physical Properties
Molecular Weight: 164.272 g/mol	logS: -2.84655	SlogP: 3.3722	Reactive groups: 0

Topological Properties
Globularity: 0.0642316	Sterimol/B1: 2.22061	Sterimol/B2: 3.21379	Sterimol/B3: 3.74777
Sterimol/B4: 4.23448	Sterimol/L: 13.4983

Surface and Volume Properties
Accessible surface: 394.846	Positive charged surface: 230.036	Negative charged surface: 164.811	Volume: 179.125
Hydrophobic surface: 301.634	Hydrophilic surface: 93.212

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.