MMsINC Database Search


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MMsINC code: MMs02635914

Type: Neutral
Formula: C₁₁H₁₀O₂S

SMILES:

s1c2c(cc1CC(OC)=O)cccc2

InChI:

InChI=1/C11H10O2S/c1-13-11(12)7-9-6-8-4-2-3-5-10(8)14-9/h2-6H,7H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.1891 kcal/mol

Physical Properties
Molecular Weight: 206.265 g/mol	logS: -3.48143	SlogP: 2.61677	Reactive groups: 1

Topological Properties
Globularity: 0.0753527	Sterimol/B1: 2.11201	Sterimol/B2: 3.88141	Sterimol/B3: 3.97582
Sterimol/B4: 4.38936	Sterimol/L: 14.0547

Surface and Volume Properties
Accessible surface: 414.071	Positive charged surface: 250.56	Negative charged surface: 158.024	Volume: 194.125
Hydrophobic surface: 373.47	Hydrophilic surface: 40.601

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.