MMsINC Database Search


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MMsINC code: MMs01026361

Type: Ionized
Formula: C₁₄H₁₄NO₂S-

SMILES:

s1c(CNc2ccccc2C)c(cc1C(=O)[O-])C

InChI:

InChI=1/C14H15NO2S/c1-9-5-3-4-6-11(9)15-8-13-10(2)7-12(18-13)14(16)17/h3-7,15H,8H2,1-2H3,(H,16,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0987 kcal/mol

Physical Properties
Molecular Weight: 260.337 g/mol	logS: -3.45962	SlogP: 2.60694	Reactive groups: 0

Topological Properties
Globularity: 0.126374	Sterimol/B1: 2.24852	Sterimol/B2: 4.15616	Sterimol/B3: 4.73293
Sterimol/B4: 6.40098	Sterimol/L: 15.4373

Surface and Volume Properties
Accessible surface: 487.303	Positive charged surface: 236.295	Negative charged surface: 251.008	Volume: 251.375
Hydrophobic surface: 387.95	Hydrophilic surface: 99.353

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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:

MMs01026360
CHEMDIV-ZINC06797856