MMsINC Database Search


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MMsINC code: MMs00849083

Type: Ionized
Formula: C₁₆H₁₂NO₃S-

SMILES:

S1CC(=O)N(C1c1ccccc1)c1cc(ccc1)C(=O)[O-]

InChI:

InChI=1/C16H13NO3S/c18-14-10-21-15(11-5-2-1-3-6-11)17(14)13-8-4-7-12(9-13)16(19)20/h1-9,15H,10H2,(H,19,20)/p-1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4093 kcal/mol

Physical Properties
Molecular Weight: 298.342 g/mol	logS: -4.50018	SlogP: 1.9242	Reactive groups: 0

Topological Properties
Globularity: 0.154006	Sterimol/B1: 3.12339	Sterimol/B2: 3.2414	Sterimol/B3: 4.85341
Sterimol/B4: 7.29834	Sterimol/L: 13.7667

Surface and Volume Properties
Accessible surface: 497.164	Positive charged surface: 232.274	Negative charged surface: 264.89	Volume: 271.125
Hydrophobic surface: 332.043	Hydrophilic surface: 165.121

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs00849082
CHEMDIV-ZINC00279677