MMsINC Database Search


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MMsINC code: MMs00846910

Type: Ionized
Formula: C₁₇H₁₆NO₃S-

SMILES:

S(c1ccc(cc1C)C)c1ccc(cc1NC(=O)C)C(=O)[O-]

InChI:

InChI=1/C17H17NO3S/c1-10-4-6-15(11(2)8-10)22-16-7-5-13(17(20)21)9-14(16)18-12(3)19/h4-9H,1-3H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.1904 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -5.30383	SlogP: 2.77654	Reactive groups: 0

Topological Properties
Globularity: 0.202892	Sterimol/B1: 2.39082	Sterimol/B2: 2.74727	Sterimol/B3: 6.28401
Sterimol/B4: 7.40667	Sterimol/L: 14.6795

Surface and Volume Properties
Accessible surface: 535.121	Positive charged surface: 269.929	Negative charged surface: 265.192	Volume: 297.25
Hydrophobic surface: 376.243	Hydrophilic surface: 158.878

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

MMs00846909
CHEMDIV-ZINC00257829