MMsINC Database Search


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MMsINC code: MMs03340976

Type: Neutral
Formula: C₁₂H₈ClNO₃S

SMILES:

Clc1ccc(cc1)\C=C\1/SC(=O)N(C(=O)C)C/1=O

InChI:

InChI=1/C12H8ClNO3S/c1-7(15)14-11(16)10(18-12(14)17)6-8-2-4-9(13)5-3-8/h2-6H,1H3/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8631 kcal/mol

Physical Properties
Molecular Weight: 281.719 g/mol	logS: -4.11363	SlogP: 2.9228	Reactive groups: 0

Topological Properties
Globularity: 0.0432987	Sterimol/B1: 2.43094	Sterimol/B2: 3.25613	Sterimol/B3: 3.48639
Sterimol/B4: 5.73182	Sterimol/L: 13.5669

Surface and Volume Properties
Accessible surface: 452.893	Positive charged surface: 187.16	Negative charged surface: 265.733	Volume: 228.375
Hydrophobic surface: 311.17	Hydrophilic surface: 141.723

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.