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MMsINC code: MMs01011698

Type: Neutral
Formula: C₁₈H₁₆N₂O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CC\N=C/1\C(C(=O)C\1=O)c1ccccc1

InChI:

InChI=1/C18H16N2O4S/c19-25(23,24)14-8-6-12(7-9-14)10-11-20-16-15(17(21)18(16)22)13-4-2-1-3-5-13/h1-9,15H,10-11H2,(H2,19,23,24)/b20-16-/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.7801 kcal/mol

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -4.58811	SlogP: 1.25307	Reactive groups: 0

Topological Properties
Globularity: 0.0784258	Sterimol/B1: 2.43486	Sterimol/B2: 3.13814	Sterimol/B3: 4.92521
Sterimol/B4: 6.34784	Sterimol/L: 17.358

Surface and Volume Properties
Accessible surface: 599.11	Positive charged surface: 278.821	Negative charged surface: 304.702	Volume: 316.25
Hydrophobic surface: 367.044	Hydrophilic surface: 232.066

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs01011699
CHEMDIV-ZINC06749151