MMsINC Database Search


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MMsINC code: MMs00083251

Type: Neutral
Formula: C₁₅H₁₀OS

SMILES:

S\1c2c(cccc2)C(=O)/C/1=C\c1ccccc1

InChI:

InChI=1/C15H10OS/c16-15-12-8-4-5-9-13(12)17-14(15)10-11-6-2-1-3-7-11/h1-10H/b14-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0062 kcal/mol

Physical Properties
Molecular Weight: 238.31 g/mol	logS: -4.60359	SlogP: 4.0161	Reactive groups: 1

Topological Properties
Globularity: 0.0332301	Sterimol/B1: 2.72961	Sterimol/B2: 2.7594	Sterimol/B3: 2.92196
Sterimol/B4: 5.54712	Sterimol/L: 14.2131

Surface and Volume Properties
Accessible surface: 440.685	Positive charged surface: 221.403	Negative charged surface: 219.282	Volume: 227.75
Hydrophobic surface: 377.514	Hydrophilic surface: 63.171

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.