MMsINC Database Search


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MMsINC code: MMs02312484

Type: Ionized
Formula: C₁₀H₁₂NO₄S-

SMILES:

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

InChI:

InChI=1/C10H13NO4S/c1-8(10(12)13)11-16(14,15)7-9-5-3-2-4-6-9/h2-6,8,11H,7H2,1H3,(H,12,13)/p-1/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2661 kcal/mol

Physical Properties
Molecular Weight: 242.275 g/mol	logS: -1.7504	SlogP: -0.4892	Reactive groups: 0

Topological Properties
Globularity: 0.0881432	Sterimol/B1: 3.25975	Sterimol/B2: 3.4518	Sterimol/B3: 4.1655
Sterimol/B4: 4.70865	Sterimol/L: 13.3959

Surface and Volume Properties
Accessible surface: 431.361	Positive charged surface: 207.143	Negative charged surface: 224.218	Volume: 208.625
Hydrophobic surface: 268.325	Hydrophilic surface: 163.036

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

MMs02312483
NCID-ZINC01677508