MMsINC Database Search


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MMsINC code: MMs03235535

Type: Neutral
Formula: C₁₀H₁₂O₂S

SMILES:

SCC(OCc1ccc(cc1)C)=O

InChI:

InChI=1/C10H12O2S/c1-8-2-4-9(5-3-8)6-12-10(11)7-13/h2-5,13H,6-7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.6504 kcal/mol

Physical Properties
Molecular Weight: 196.27 g/mol	logS: -3.22899	SlogP: 2.23442	Reactive groups: 1

Topological Properties
Globularity: 0.0756306	Sterimol/B1: 2.26425	Sterimol/B2: 3.6159	Sterimol/B3: 3.62084
Sterimol/B4: 3.93974	Sterimol/L: 14.7095

Surface and Volume Properties
Accessible surface: 426.574	Positive charged surface: 247.054	Negative charged surface: 179.519	Volume: 191
Hydrophobic surface: 328.775	Hydrophilic surface: 97.799

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