MMsINC Database Search


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MMsINC code: MMs01886754

Type: Ionized
Formula: C₁₄H₁₀NO₃S-

SMILES:

s1cccc1\C=C\C(=O)Nc1ccc(cc1)C(=O)[O-]

InChI:

InChI=1/C14H11NO3S/c16-13(8-7-12-2-1-9-19-12)15-11-5-3-10(4-6-11)14(17)18/h1-9H,(H,15,16)(H,17,18)/p-1/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.7949 kcal/mol

Physical Properties
Molecular Weight: 272.304 g/mol	logS: -3.89721	SlogP: 1.7635	Reactive groups: 0

Topological Properties
Globularity: 3.45911e-07	Sterimol/B1: 2.17854	Sterimol/B2: 2.19146	Sterimol/B3: 3.47096
Sterimol/B4: 4.02791	Sterimol/L: 17.8476

Surface and Volume Properties
Accessible surface: 493.169	Positive charged surface: 201.374	Negative charged surface: 291.795	Volume: 246.625
Hydrophobic surface: 356.456	Hydrophilic surface: 136.713

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

search links for this molecule:

Parent related molecule:

MMs01886753
IBS-ZINC04539983