MMsINC Database Search


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MMsINC code: MMs02863201

Type: Neutral
Formula: C₁₀H₁₂OS

SMILES:

S(C(C(=O)C)c1ccccc1)C

InChI:

InChI=1/C10H12OS/c1-8(11)10(12-2)9-6-4-3-5-7-9/h3-7,10H,1-2H3/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5776 kcal/mol

Physical Properties
Molecular Weight: 180.271 g/mol	logS: -2.68903	SlogP: 2.7752	Reactive groups: 0

Topological Properties
Globularity: 0.333175	Sterimol/B1: 2.14249	Sterimol/B2: 3.2753	Sterimol/B3: 3.96864
Sterimol/B4: 7.27507	Sterimol/L: 10.1004

Surface and Volume Properties
Accessible surface: 380.952	Positive charged surface: 208.464	Negative charged surface: 172.488	Volume: 184.125
Hydrophobic surface: 319.343	Hydrophilic surface: 61.609

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.