MMsINC Database Search


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MMsINC code: MMs02137658

Type: Neutral
Formula: C₁₃H₈O₂S

SMILES:

s1c2c(cc1)C(=O)c1c(CC2=O)cccc1

InChI:

InChI=1/C13H8O2S/c14-11-7-8-3-1-2-4-9(8)12(15)10-5-6-16-13(10)11/h1-6H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7273 kcal/mol

Physical Properties
Molecular Weight: 228.271 g/mol	logS: -3.75314	SlogP: 2.71787	Reactive groups: 0

Topological Properties
Globularity: 0.123307	Sterimol/B1: 2.67083	Sterimol/B2: 4.01906	Sterimol/B3: 4.56281
Sterimol/B4: 4.94944	Sterimol/L: 11.862

Surface and Volume Properties
Accessible surface: 402.425	Positive charged surface: 169.103	Negative charged surface: 233.322	Volume: 201
Hydrophobic surface: 329.957	Hydrophilic surface: 72.468

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.