MMsINC Database Search


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MMsINC code: MMs00766865

Type: Ionized
Formula: C₁₆H₁₄NO₃S-

SMILES:

s1cc(c2CCCCc12)C(=O)Nc1ccccc1C(=O)[O-]

InChI:

InChI=1/C16H15NO3S/c18-15(12-9-21-14-8-4-2-5-10(12)14)17-13-7-3-1-6-11(13)16(19)20/h1,3,6-7,9H,2,4-5,8H2,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.0821 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -4.32728	SlogP: 2.24264	Reactive groups: 0

Topological Properties
Globularity: 0.0228863	Sterimol/B1: 2.75001	Sterimol/B2: 3.20075	Sterimol/B3: 3.42592
Sterimol/B4: 5.924	Sterimol/L: 15.5678

Surface and Volume Properties
Accessible surface: 505.761	Positive charged surface: 278.578	Negative charged surface: 227.183	Volume: 272.875
Hydrophobic surface: 407.126	Hydrophilic surface: 98.635

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:

MMs00766864
CHEMBRIDGE-ZINC04263973