MMsINC Database Search


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MMsINC code: MMs00840537

Type: Ionized
Formula: C₁₅H₁₂NO₃S-

SMILES:

s1cccc1C1N(C)C(=O)c2c(cccc2)C1C(=O)[O-]

InChI:

InChI=1/C15H13NO3S/c1-16-13(11-7-4-8-20-11)12(15(18)19)9-5-2-3-6-10(9)14(16)17/h2-8,12-13H,1H3,(H,18,19)/p-1/t12-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4162 kcal/mol

Physical Properties
Molecular Weight: 286.331 g/mol	logS: -3.31431	SlogP: 1.504	Reactive groups: 0

Topological Properties
Globularity: 0.325157	Sterimol/B1: 2.40793	Sterimol/B2: 4.38259	Sterimol/B3: 5.21728
Sterimol/B4: 7.38083	Sterimol/L: 12.0967

Surface and Volume Properties
Accessible surface: 455.907	Positive charged surface: 242.627	Negative charged surface: 213.28	Volume: 257.25
Hydrophobic surface: 361.857	Hydrophilic surface: 94.05

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 0
Chiral centers: 2

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:

MMs00840536
CHEMDIV-ZINC00211630