MMsINC Database Search


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MMsINC code: MMs02250494

Type: Neutral
Formula: C₁₀H₁₂O₂S

SMILES:

s1cccc1C(=O)\C=C(/O)\C(C)C

InChI:

InChI=1/C10H12O2S/c1-7(2)8(11)6-9(12)10-4-3-5-13-10/h3-7,11H,1-2H3/b8-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.2242 kcal/mol

Physical Properties
Molecular Weight: 196.27 g/mol	logS: -2.08726	SlogP: 3.0287	Reactive groups: 1

Topological Properties
Globularity: 0.0704791	Sterimol/B1: 2.30382	Sterimol/B2: 3.26257	Sterimol/B3: 4.1825
Sterimol/B4: 4.82605	Sterimol/L: 12.9454

Surface and Volume Properties
Accessible surface: 402.273	Positive charged surface: 213.341	Negative charged surface: 188.932	Volume: 191.125
Hydrophobic surface: 305.69	Hydrophilic surface: 96.583

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02250497 NCID-ZINC01596531	MMs02250498 NCID-ZINC01596531	MMs02250496 NCID-ZINC01596531
MMs02250495 NCID-ZINC01596531