MMsINC Database Search


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MMsINC code: MMs00211805

Type: Neutral
Formula: C₁₄H₁₃IN₂O₃S

SMILES:

Ic1cc(ccc1)C(=O)NCc1ccc(S(=O)(=O)N)cc1

InChI:

InChI=1/C14H13IN2O3S/c15-12-3-1-2-11(8-12)14(18)17-9-10-4-6-13(7-5-10)21(16,19)20/h1-8H,9H2,(H,17,18)(H2,16,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.1483 kcal/mol

Physical Properties
Molecular Weight: 416.239 g/mol	logS: -4.51704	SlogP: 2.135	Reactive groups: 0

Topological Properties
Globularity: 0.0509087	Sterimol/B1: 3.62276	Sterimol/B2: 3.62686	Sterimol/B3: 4.30265
Sterimol/B4: 6.2665	Sterimol/L: 16.9647

Surface and Volume Properties
Accessible surface: 566.696	Positive charged surface: 240.171	Negative charged surface: 326.525	Volume: 292.25
Hydrophobic surface: 389.84	Hydrophilic surface: 176.856

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

MMs00211806
ASINEX-ZINC00898131