MMsINC Database Search


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MMsINC code: MMs00025060

Type: Ionized
Formula: C₉H₁₂NO₄S-

SMILES:

S(=O)(=O)([O-])CC(O)CNc1ccccc1

InChI:

InChI=1/C9H13NO4S/c11-9(7-15(12,13)14)6-10-8-4-2-1-3-5-8/h1-5,9-11H,6-7H2,(H,12,13,14)/p-1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4587 kcal/mol

Physical Properties
Molecular Weight: 230.264 g/mol	logS: -1.07087	SlogP: 0.0046	Reactive groups: 0

Topological Properties
Globularity: 0.0740038	Sterimol/B1: 3.37699	Sterimol/B2: 3.56526	Sterimol/B3: 3.64305
Sterimol/B4: 4.50262	Sterimol/L: 13.8086

Surface and Volume Properties
Accessible surface: 413.387	Positive charged surface: 202.95	Negative charged surface: 210.437	Volume: 196.625
Hydrophobic surface: 251.828	Hydrophilic surface: 161.559

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00025059
ALFAAESAR-ZINC04806366