MMsINC Database Search


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MMsINC code: MMs02228787

Type: Ionized
Formula: C₁₄H₁₂NO₃S-

SMILES:

s1cc(cc1)CC(NC(=O)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C14H13NO3S/c16-13(11-4-2-1-3-5-11)15-12(14(17)18)8-10-6-7-19-9-10/h1-7,9,12H,8H2,(H,15,16)(H,17,18)/p-1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.1688 kcal/mol

Physical Properties
Molecular Weight: 274.32 g/mol	logS: -3.27042	SlogP: 0.83907	Reactive groups: 0

Topological Properties
Globularity: 0.156757	Sterimol/B1: 3.51926	Sterimol/B2: 3.94675	Sterimol/B3: 4.99636
Sterimol/B4: 5.70212	Sterimol/L: 12.4747

Surface and Volume Properties
Accessible surface: 480.263	Positive charged surface: 220.583	Negative charged surface: 259.68	Volume: 251.125
Hydrophobic surface: 371.188	Hydrophilic surface: 109.075

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

MMs02228786
NCID-ZINC01567825