MMsINC Database Search


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MMsINC code: MMs02358440

Type: Ionized
Formula: C₁₁H₁₃N₂O₂S-

SMILES:

S=C(Nc1ccccc1C)NCCC(=O)[O-]

InChI:

InChI=1/C11H14N2O2S/c1-8-4-2-3-5-9(8)13-11(16)12-7-6-10(14)15/h2-5H,6-7H2,1H3,(H,14,15)(H2,12,13,16)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.2313 kcal/mol

Physical Properties
Molecular Weight: 237.303 g/mol	logS: -2.94351	SlogP: 0.42142	Reactive groups: 0

Topological Properties
Globularity: 0.025444	Sterimol/B1: 2.1597	Sterimol/B2: 3.16393	Sterimol/B3: 3.34269
Sterimol/B4: 6.79353	Sterimol/L: 15.4088

Surface and Volume Properties
Accessible surface: 464.073	Positive charged surface: 241.261	Negative charged surface: 222.812	Volume: 223.25
Hydrophobic surface: 287.934	Hydrophilic surface: 176.139

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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:

MMs02358439
NCID-ZINC01737484