MMsINC Database Search


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MMsINC code: MMs02253227

Type: Neutral
Formula: C₁₆H₈O₂S

SMILES:

s1c2c(cc1)C(=O)c1c(c3c(cc1)cccc3)C2=O

InChI:

InChI=1/C16H8O2S/c17-14-11-6-5-9-3-1-2-4-10(9)13(11)15(18)16-12(14)7-8-19-16/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.5691 kcal/mol

Physical Properties
Molecular Weight: 264.304 g/mol	logS: -5.56955	SlogP: 3.6767	Reactive groups: 0

Topological Properties
Globularity: 8.76292e-08	Sterimol/B1: 2.18393	Sterimol/B2: 2.18607	Sterimol/B3: 3.75711
Sterimol/B4: 5.41475	Sterimol/L: 14.1265

Surface and Volume Properties
Accessible surface: 436.225	Positive charged surface: 173.974	Negative charged surface: 251.179	Volume: 236
Hydrophobic surface: 372.433	Hydrophilic surface: 63.792

Pharmacophoric Properties
Hydrogen bond donors: 0	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: no related molecules available.