MMsINC Database Search


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MMsINC code: MMs01974469

Type: Ionized
Formula: C₁₃H₁₁N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)c2ccccc2)cc1

InChI:

InChI=1/C13H12N2O3S/c14-19(17,18)12-8-6-11(7-9-12)15-13(16)10-4-2-1-3-5-10/h1-9H,(H3,14,15,16,17,18)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4678 kcal/mol

Physical Properties
Molecular Weight: 275.308 g/mol	logS: -3.60587	SlogP: 1.9105	Reactive groups: 0

Topological Properties
Globularity: 0.0275788	Sterimol/B1: 3.06494	Sterimol/B2: 3.34928	Sterimol/B3: 3.35127
Sterimol/B4: 4.21694	Sterimol/L: 16.0501

Surface and Volume Properties
Accessible surface: 483.496	Positive charged surface: 215.653	Negative charged surface: 267.843	Volume: 240.875
Hydrophobic surface: 340.109	Hydrophilic surface: 143.387

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:

MMs01974468
IFLAB-ZINC00125245