MMsINC Database Search


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MMsINC code: MMs00606662

Type: Ionized
Formula: C₁₁H₁₁N₂O₃S-

SMILES:

S=C(Nc1ccc(cc1)C(=O)[O-])NC(=O)CC

InChI:

InChI=1/C11H12N2O3S/c1-2-9(14)13-11(17)12-8-5-3-7(4-6-8)10(15)16/h3-6H,2H2,1H3,(H,15,16)(H2,12,13,14,17)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.3582 kcal/mol

Physical Properties
Molecular Weight: 251.286 g/mol	logS: -3.48944	SlogP: 0.2731	Reactive groups: 0

Topological Properties
Globularity: 0.0188075	Sterimol/B1: 2.65606	Sterimol/B2: 3.70619	Sterimol/B3: 3.7894
Sterimol/B4: 4.52273	Sterimol/L: 16.3307

Surface and Volume Properties
Accessible surface: 469.719	Positive charged surface: 233.298	Negative charged surface: 236.421	Volume: 226.375
Hydrophobic surface: 235.785	Hydrophilic surface: 233.934

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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:

MMs00606661
CHEMBRIDGE-ZINC00312086