MMsINC Database Search


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MMsINC code: MMs02360105

Type: Neutral
Formula: C₁₁H₁₂O₂S

SMILES:

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

InChI:

InChI=1/C11H12O2S/c1-9(7-14-8-11(12)13)10-5-3-2-4-6-10/h2-6H,1,7-8H2,(H,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1005 kcal/mol

Physical Properties
Molecular Weight: 208.281 g/mol	logS: -2.85198	SlogP: 2.5176	Reactive groups: 0

Topological Properties
Globularity: 0.0709495	Sterimol/B1: 2.097	Sterimol/B2: 2.27419	Sterimol/B3: 3.98612
Sterimol/B4: 6.89339	Sterimol/L: 13.5702

Surface and Volume Properties
Accessible surface: 434.298	Positive charged surface: 251.401	Negative charged surface: 182.897	Volume: 204.375
Hydrophobic surface: 277.46	Hydrophilic surface: 156.838

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02360106
NCID-ZINC01743752