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MMsINC code: MMs03807020

Type: Neutral
Formula: C₁₀H₁₂NO₂S-

SMILES:

S(Cc1ccccc1)CC([NH-])C(O)=O

InChI:

InChI=1/C10H12NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9,11H,6-7H2,(H,12,13)/q-1/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9793 kcal/mol

Physical Properties
Molecular Weight: 210.277 g/mol	logS: -2.06191	SlogP: 1.9223	Reactive groups: 0

Topological Properties
Globularity: 0.0479917	Sterimol/B1: 2.94534	Sterimol/B2: 3.57923	Sterimol/B3: 3.59885
Sterimol/B4: 3.70737	Sterimol/L: 14.3926

Surface and Volume Properties
Accessible surface: 432.765	Positive charged surface: 243.71	Negative charged surface: 189.055	Volume: 199.125
Hydrophobic surface: 262.842	Hydrophilic surface: 169.923

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 0
Chiral centers: 1

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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Ions/Tautomers related molecules

MMs03807021
PUBCHEM-ZINC06580383