MMsINC Database Search


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MMsINC code: MMs02553200

Type: Neutral
Formula: C₁₂H₁₀OS

SMILES:

s1c(ccc1C=O)-c1cc(ccc1)C

InChI:

InChI=1/C12H10OS/c1-9-3-2-4-10(7-9)12-6-5-11(8-13)14-12/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8729 kcal/mol

Physical Properties
Molecular Weight: 202.277 g/mol	logS: -4.06676	SlogP: 3.53602	Reactive groups: 1

Topological Properties
Globularity: 0.00677272	Sterimol/B1: 2.19248	Sterimol/B2: 2.50315	Sterimol/B3: 2.5123
Sterimol/B4: 6.05193	Sterimol/L: 13.054

Surface and Volume Properties
Accessible surface: 407.301	Positive charged surface: 200.16	Negative charged surface: 207.141	Volume: 196.875
Hydrophobic surface: 341.814	Hydrophilic surface: 65.487

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.