MMsINC Database Search


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MMsINC code: MMs02637481

Type: Ionized
Formula: C₁₄H₁₂NO₂S-

SMILES:

S(CCc1ncccc1)c1ccccc1C(=O)[O-]

InChI:

InChI=1/C14H13NO2S/c16-14(17)12-6-1-2-7-13(12)18-10-8-11-5-3-4-9-15-11/h1-7,9H,8,10H2,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1786 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -3.36028	SlogP: 1.77987	Reactive groups: 0

Topological Properties
Globularity: 0.101567	Sterimol/B1: 2.1856	Sterimol/B2: 3.20175	Sterimol/B3: 4.78387
Sterimol/B4: 5.321	Sterimol/L: 13.7337

Surface and Volume Properties
Accessible surface: 470.151	Positive charged surface: 245.276	Negative charged surface: 224.875	Volume: 245.125
Hydrophobic surface: 368.418	Hydrophilic surface: 101.733

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02637480
PUBCHEM-ZINC00184681