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MMsINC code: MMs02093496

Type: Ionized
Formula: C₉H₉N₂O₂S-

SMILES:

S=C(Nc1ccccc1)NCC(=O)[O-]

InChI:

InChI=1/C9H10N2O2S/c12-8(13)6-10-9(14)11-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,13)(H2,10,11,14)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5141 kcal/mol

Physical Properties
Molecular Weight: 209.249 g/mol	logS: -2.90112	SlogP: -0.2771	Reactive groups: 0

Topological Properties
Globularity: 0.0135097	Sterimol/B1: 2.30079	Sterimol/B2: 3.15672	Sterimol/B3: 3.73218
Sterimol/B4: 4.54601	Sterimol/L: 14.4647

Surface and Volume Properties
Accessible surface: 412.385	Positive charged surface: 196.331	Negative charged surface: 216.053	Volume: 190.375
Hydrophobic surface: 230.031	Hydrophilic surface: 182.354

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

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Parent related molecule:

MMs02093495
KEYORGANICS-ZINC00394337