MMsINC Database Search


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MMsINC code: MMs00371547

Type: Neutral
Formula: C₁₈H₁₆N₂O₄S

SMILES:

S1C(N(CC(O)=O)c2ccccc2)C(=O)N(c2ccc(cc2)C)C1=O

InChI:

InChI=1/C18H16N2O4S/c1-12-7-9-14(10-8-12)20-16(23)17(25-18(20)24)19(11-15(21)22)13-5-3-2-4-6-13/h2-10,17H,11H2,1H3,(H,21,22)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.243 kcal/mol

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -5.13721	SlogP: 3.11212	Reactive groups: 0

Topological Properties
Globularity: 0.0725372	Sterimol/B1: 2.55806	Sterimol/B2: 4.06853	Sterimol/B3: 5.59997
Sterimol/B4: 6.48761	Sterimol/L: 16.7104

Surface and Volume Properties
Accessible surface: 569.34	Positive charged surface: 285.057	Negative charged surface: 284.283	Volume: 316.75
Hydrophobic surface: 387.333	Hydrophilic surface: 182.007

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00371548
ASINEX-ZINC04798392