MMsINC Database Search


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MMsINC code: MMs00626909

Type: Ionized
Formula: C₁₇H₁₅N₂O₃S-

SMILES:

S=C(Nc1cc(ccc1)C(=O)[O-])NC(=O)c1ccc(cc1)CC

InChI:

InChI=1/C17H16N2O3S/c1-2-11-6-8-12(9-7-11)15(20)19-17(23)18-14-5-3-4-13(10-14)16(21)22/h3-10H,2H2,1H3,(H,21,22)(H2,18,19,20,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.4438 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -6.03735	SlogP: 1.73927	Reactive groups: 0

Topological Properties
Globularity: 0.0690172	Sterimol/B1: 2.53843	Sterimol/B2: 4.24436	Sterimol/B3: 4.4492
Sterimol/B4: 5.84704	Sterimol/L: 17.9306

Surface and Volume Properties
Accessible surface: 588.256	Positive charged surface: 288.502	Negative charged surface: 299.754	Volume: 306.25
Hydrophobic surface: 355.541	Hydrophilic surface: 232.715

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

MMs00626908
CHEMBRIDGE-ZINC00471186