MMsINC Database Search


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MMsINC code: MMs02057123

Type: Neutral
Formula: C₁₄H₁₄N₂O₃S₂

SMILES:

S(C)c1cc(ccc1)C(=O)Nc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C14H14N2O3S2/c1-20-12-4-2-3-10(9-12)14(17)16-11-5-7-13(8-6-11)21(15,18)19/h2-9H,1H3,(H,16,17)(H2,15,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1926 kcal/mol

Physical Properties
Molecular Weight: 322.409 g/mol	logS: -4.60288	SlogP: 2.3082	Reactive groups: 0

Topological Properties
Globularity: 0.0187684	Sterimol/B1: 3.0991	Sterimol/B2: 3.17107	Sterimol/B3: 3.19844
Sterimol/B4: 5.11612	Sterimol/L: 18.5285

Surface and Volume Properties
Accessible surface: 542.751	Positive charged surface: 264.915	Negative charged surface: 277.836	Volume: 275.75
Hydrophobic surface: 330.551	Hydrophilic surface: 212.2

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02057124
IFLAB-ZINC04517525