MMsINC Database Search


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MMsINC code: MMs03562618

Type: Neutral
Formula: C₁₆H₁₂O₂S

SMILES:

s1c2c(cc1-c1ccccc1C(OC)=O)cccc2

InChI:

InChI=1/C16H12O2S/c1-18-16(17)13-8-4-3-7-12(13)15-10-11-6-2-5-9-14(11)19-15/h2-10H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.1711 kcal/mol

Physical Properties
Molecular Weight: 268.336 g/mol	logS: -5.66222	SlogP: 4.3549	Reactive groups: 0

Topological Properties
Globularity: 0.0634744	Sterimol/B1: 2.14829	Sterimol/B2: 2.90466	Sterimol/B3: 4.0259
Sterimol/B4: 8.91647	Sterimol/L: 13.717

Surface and Volume Properties
Accessible surface: 488.75	Positive charged surface: 287.161	Negative charged surface: 196.429	Volume: 253.125
Hydrophobic surface: 467.201	Hydrophilic surface: 21.549

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.