MMsINC Database Search


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MMsINC code: MMs00842408

Type: Ionized
Formula: C₁₄H₁₂NO₂S-

SMILES:

S(Cc1cc(ccc1)C)c1ncccc1C(=O)[O-]

InChI:

InChI=1/C14H13NO2S/c1-10-4-2-5-11(8-10)9-18-13-12(14(16)17)6-3-7-15-13/h2-8H,9H2,1H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4895 kcal/mol

Physical Properties
Molecular Weight: 258.321 g/mol	logS: -3.93107	SlogP: 2.31222	Reactive groups: 0

Topological Properties
Globularity: 0.100444	Sterimol/B1: 2.32348	Sterimol/B2: 3.52203	Sterimol/B3: 5.02326
Sterimol/B4: 5.25897	Sterimol/L: 14.4123

Surface and Volume Properties
Accessible surface: 493.497	Positive charged surface: 270.456	Negative charged surface: 223.042	Volume: 245.25
Hydrophobic surface: 371.336	Hydrophilic surface: 122.161

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

search links for this molecule:

Parent related molecule:

MMs00842407
CHEMDIV-ZINC00217962