MMsINC Database Search


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MMsINC code: MMs00289262

Type: Ionized
Formula: C₁₉H₁₇N₂O₄S-

SMILES:

S1C(N(CC(=O)[O-])c2ccc(cc2)C)C(=O)N(c2ccc(cc2)C)C1=O

InChI:

InChI=1/C19H18N2O4S/c1-12-3-7-14(8-4-12)20(11-16(22)23)18-17(24)21(19(25)26-18)15-9-5-13(2)6-10-15/h3-10,18H,11H2,1-2H3,(H,22,23)/p-1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.3545 kcal/mol

Physical Properties
Molecular Weight: 369.421 g/mol	logS: -5.87158	SlogP: 2.08584	Reactive groups: 0

Topological Properties
Globularity: 0.053064	Sterimol/B1: 3.01607	Sterimol/B2: 3.86194	Sterimol/B3: 5.15843
Sterimol/B4: 5.26917	Sterimol/L: 18.6109

Surface and Volume Properties
Accessible surface: 588.13	Positive charged surface: 299.117	Negative charged surface: 289.012	Volume: 337.625
Hydrophobic surface: 434.583	Hydrophilic surface: 153.547

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 2	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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Parent related molecule:

MMs00289261
ASINEX-ZINC03635883