MMsINC Database Search


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MMsINC code: MMs02650167

Type: Ionized
Formula: C₁₄H₁₃N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1cc(ccc1C)C(=O)Nc1ccccc1

InChI:

InChI=1/C14H14N2O3S/c1-10-7-8-11(9-13(10)20(15,18)19)14(17)16-12-5-3-2-4-6-12/h2-9H,1H3,(H3,15,16,17,18,19)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2781 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -3.76634	SlogP: 2.21892	Reactive groups: 0

Topological Properties
Globularity: 0.0429506	Sterimol/B1: 2.58585	Sterimol/B2: 2.84666	Sterimol/B3: 4.31599
Sterimol/B4: 6.19905	Sterimol/L: 15.6262

Surface and Volume Properties
Accessible surface: 501.177	Positive charged surface: 228.932	Negative charged surface: 272.245	Volume: 259.625
Hydrophobic surface: 361.383	Hydrophilic surface: 139.794

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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:

MMs02650166
PUBCHEM-ZINC00282498