MMsINC Database Search


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MMsINC code: MMs02932419

Type: Ionized
Formula: C₁₀H₁₂NO₄S-

SMILES:

S(=O)(=O)([O-])CCNC(=O)Cc1ccccc1

InChI:

InChI=1/C10H13NO4S/c12-10(11-6-7-16(13,14)15)8-9-4-2-1-3-5-9/h1-5H,6-8H2,(H,11,12)(H,13,14,15)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.3586 kcal/mol

Physical Properties
Molecular Weight: 242.275 g/mol	logS: -1.68455	SlogP: -0.10953	Reactive groups: 0

Topological Properties
Globularity: 0.057623	Sterimol/B1: 2.66522	Sterimol/B2: 3.63026	Sterimol/B3: 3.68157
Sterimol/B4: 3.68547	Sterimol/L: 15.6826

Surface and Volume Properties
Accessible surface: 450.175	Positive charged surface: 228.918	Negative charged surface: 221.257	Volume: 210.625
Hydrophobic surface: 287.278	Hydrophilic surface: 162.897

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

MMs02932418
PUBCHEM-ZINC02819777