MMsINC Database Search


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MMsINC code: MMs03494893

Type: Ionized
Formula: C₁₀H₁₆NO₄S+

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C(O)C([NH3+])CO

InChI:

InChI=1/C10H15NO4S/c1-16(14,15)8-4-2-7(3-5-8)10(13)9(11)6-12/h2-5,9-10,12-13H,6,11H2,1H3/p+1/t9-,10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.3639 kcal/mol

Physical Properties
Molecular Weight: 246.307 g/mol	logS: -0.76102	SlogP: -1.1782	Reactive groups: 0

Topological Properties
Globularity: 0.0899706	Sterimol/B1: 3.30222	Sterimol/B2: 3.63023	Sterimol/B3: 3.72892
Sterimol/B4: 4.08432	Sterimol/L: 14.6886

Surface and Volume Properties
Accessible surface: 445.315	Positive charged surface: 288.616	Negative charged surface: 156.699	Volume: 219.625
Hydrophobic surface: 249.703	Hydrophilic surface: 195.612

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 2

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03494892
PUBCHEM-ZINC06019599