MMsINC Database Search


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MMsINC code: MMs02172287

Type: Ionized
Formula: C₇H₉NO₄S-2

SMILES:

S1C(C)(C)C(NC1C(=O)[O-])C(=O)[O-]

InChI:

InChI=1/C7H11NO4S/c1-7(2)3(5(9)10)8-4(13-7)6(11)12/h3-4,8H,1-2H3,(H,9,10)(H,11,12)/p-2/t3-,4+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.749 kcal/mol

Physical Properties
Molecular Weight: 203.218 g/mol	logS: -1.54593	SlogP: -2.7041	Reactive groups: 0

Topological Properties
Globularity: 0.246468	Sterimol/B1: 2.35114	Sterimol/B2: 2.47017	Sterimol/B3: 4.31646
Sterimol/B4: 6.5089	Sterimol/L: 10.2115

Surface and Volume Properties
Accessible surface: 350.197	Positive charged surface: 161.474	Negative charged surface: 188.723	Volume: 167.5
Hydrophobic surface: 111.966	Hydrophilic surface: 238.231

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

search links for this molecule:

Parent related molecule:

MMs02172286
MAYBRIDGE-ZINC04371021