MMsINC Database Search


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MMsINC code: MMs01269111

Type: Ionized
Formula: C₁₀H₁₂NO₄S-

SMILES:

S(=O)(=O)(NC(C)C)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C10H13NO4S/c1-7(2)11-16(14,15)9-5-3-4-8(6-9)10(12)13/h3-7,11H,1-2H3,(H,12,13)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.52647 kcal/mol

Physical Properties
Molecular Weight: 242.275 g/mol	logS: -2.10713	SlogP: -0.2632	Reactive groups: 0

Topological Properties
Globularity: 0.202616	Sterimol/B1: 3.8468	Sterimol/B2: 4.02234	Sterimol/B3: 4.26568
Sterimol/B4: 5.28488	Sterimol/L: 11.8399

Surface and Volume Properties
Accessible surface: 426.655	Positive charged surface: 205.39	Negative charged surface: 221.265	Volume: 210.75
Hydrophobic surface: 217.4	Hydrophilic surface: 209.255

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

MMs01269110
ENAMINE-ZINC02641093