MMsINC Database Search


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MMsINC code: MMs00578772

Type: Ionized
Formula: C₁₁H₁₁N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1cc2c([nH]c(C)c2C(=O)C)cc1

InChI:

InChI=1/C11H12N2O3S/c1-6-11(7(2)14)9-5-8(17(12,15)16)3-4-10(9)13-6/h3-5H,1-2H3,(H3,12,13,14,15,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.3543 kcal/mol

Physical Properties
Molecular Weight: 251.286 g/mol	logS: -2.55144	SlogP: 1.65052	Reactive groups: 0

Topological Properties
Globularity: 0.0403172	Sterimol/B1: 3.0006	Sterimol/B2: 3.16579	Sterimol/B3: 3.38714
Sterimol/B4: 5.69139	Sterimol/L: 12.2232

Surface and Volume Properties
Accessible surface: 437.397	Positive charged surface: 193.166	Negative charged surface: 238.542	Volume: 217.125
Hydrophobic surface: 267.042	Hydrophilic surface: 170.355

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:

MMs00578771
CHEMBLOCK-ZINC04772643