MMsINC Database Search


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MMsINC code: MMs00871527

Type: Neutral
Formula: C₁₈H₁₆N₂O₄S

SMILES:

S1C(Nc2ccccc2)C(=O)N(Cc2cc(ccc2)C(OC)=O)C1=O

InChI:

InChI=1/C18H16N2O4S/c1-24-17(22)13-7-5-6-12(10-13)11-20-16(21)15(25-18(20)23)19-14-8-3-2-4-9-14/h2-10,15,19H,11H2,1H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.2966 kcal/mol

Physical Properties
Molecular Weight: 356.402 g/mol	logS: -4.86227	SlogP: 3.3732	Reactive groups: 0

Topological Properties
Globularity: 0.0704776	Sterimol/B1: 2.03915	Sterimol/B2: 3.28395	Sterimol/B3: 4.09809
Sterimol/B4: 9.68436	Sterimol/L: 15.4787

Surface and Volume Properties
Accessible surface: 605.67	Positive charged surface: 341.658	Negative charged surface: 264.013	Volume: 320.75
Hydrophobic surface: 432.185	Hydrophilic surface: 173.485

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: no related molecules available.