MMsINC Database Search


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MMsINC code: MMs00794981

Type: Ionized
Formula: C₁₆H₁₄NO₃S-

SMILES:

S(CC(=O)Nc1cc(ccc1C)C(=O)[O-])c1ccccc1

InChI:

InChI=1/C16H15NO3S/c1-11-7-8-12(16(19)20)9-14(11)17-15(18)10-21-13-5-3-2-4-6-13/h2-9H,10H2,1H3,(H,17,18)(H,19,20)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.7904 kcal/mol

Physical Properties
Molecular Weight: 300.358 g/mol	logS: -4.79303	SlogP: 2.08932	Reactive groups: 0

Topological Properties
Globularity: 0.0110744	Sterimol/B1: 2.4154	Sterimol/B2: 2.52949	Sterimol/B3: 3.47042
Sterimol/B4: 7.55128	Sterimol/L: 17.4808

Surface and Volume Properties
Accessible surface: 543.133	Positive charged surface: 261.209	Negative charged surface: 281.924	Volume: 282.5
Hydrophobic surface: 385.667	Hydrophilic surface: 157.466

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

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:

MMs00794980
CHEMBRIDGE-ZINC04832278