MMsINC Database Search


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MMsINC code: MMs00079171

Type: Ionized
Formula: C₁₄H₁₃N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)c2cc(ccc2)C)cc1

InChI:

InChI=1/C14H14N2O3S/c1-10-3-2-4-11(9-10)14(17)16-12-5-7-13(8-6-12)20(15,18)19/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)=52.6145 kcal/mol

Physical Properties
Molecular Weight: 289.335 g/mol	logS: -4.07979	SlogP: 2.21892	Reactive groups: 0

Topological Properties
Globularity: 0.0275348	Sterimol/B1: 2.46187	Sterimol/B2: 2.70746	Sterimol/B3: 3.73512
Sterimol/B4: 5.60404	Sterimol/L: 16.7349

Surface and Volume Properties
Accessible surface: 513.995	Positive charged surface: 240.576	Negative charged surface: 273.419	Volume: 257.375
Hydrophobic surface: 370.508	Hydrophilic surface: 143.487

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

search links for this molecule:

Parent related molecule:

MMs00079170
ASINEX-ZINC00125489