MMsINC Database Search


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MMsINC code: MMs02260678

Type: Neutral
Formula: C₉H₁₂S

SMILES:

S(Cc1ccccc1)CC

InChI:

InChI=1/C9H12S/c1-2-10-8-9-6-4-3-5-7-9/h3-7H,2,8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.2481 kcal/mol

Physical Properties
Molecular Weight: 152.261 g/mol	logS: -2.67753	SlogP: 3.2061	Reactive groups: 0

Topological Properties
Globularity: 0.0706165	Sterimol/B1: 2.10746	Sterimol/B2: 3.61772	Sterimol/B3: 3.61945
Sterimol/B4: 3.79571	Sterimol/L: 12.8583

Surface and Volume Properties
Accessible surface: 376.823	Positive charged surface: 234.135	Negative charged surface: 142.689	Volume: 163.375
Hydrophobic surface: 318.58	Hydrophilic surface: 58.243

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.