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MMsINC code: MMs02313552

Type: Ionized
Formula: C₈H₁₀NO₃S-

SMILES:

S(=O)(=O)([O-])C(N)Cc1ccccc1

InChI:

InChI=1/C8H11NO3S/c9-8(13(10,11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,9H2,(H,10,11,12)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7949 kcal/mol

Physical Properties
Molecular Weight: 200.238 g/mol	logS: -1.08407	SlogP: 0.05907	Reactive groups: 0

Topological Properties
Globularity: 0.123896	Sterimol/B1: 3.22429	Sterimol/B2: 3.60324	Sterimol/B3: 3.85044
Sterimol/B4: 3.98653	Sterimol/L: 11.0537

Surface and Volume Properties
Accessible surface: 367.587	Positive charged surface: 179.318	Negative charged surface: 188.269	Volume: 173.125
Hydrophobic surface: 216.298	Hydrophilic surface: 151.289

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs02313551
NCID-ZINC01678916