MMsINC Database Search


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MMsINC code: MMs02152488

Type: Neutral
Formula: C₁₀H₁₂O₂S

SMILES:

S(Cc1cc(ccc1O)C(=O)C)C

InChI:

InChI=1/C10H12O2S/c1-7(11)8-3-4-10(12)9(5-8)6-13-2/h3-5,12H,6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.4292 kcal/mol

Physical Properties
Molecular Weight: 196.27 g/mol	logS: -2.30064	SlogP: 2.7242	Reactive groups: 0

Topological Properties
Globularity: 0.0389855	Sterimol/B1: 2.91784	Sterimol/B2: 2.94047	Sterimol/B3: 3.35354
Sterimol/B4: 5.39762	Sterimol/L: 12.9401

Surface and Volume Properties
Accessible surface: 407.379	Positive charged surface: 232.111	Negative charged surface: 175.268	Volume: 192.375
Hydrophobic surface: 288.148	Hydrophilic surface: 119.231

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.