MMsINC Database Search


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MMsINC code: MMs00783995

Type: Neutral
Formula: C₁₄H₁₃NO₃S

SMILES:

s1cccc1CC(=O)NCc1ccc(cc1)C(O)=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.3619 kcal/mol

Physical Properties
Molecular Weight: 275.328 g/mol	logS: -3.13645	SlogP: 2.57157	Reactive groups: 0

Topological Properties
Globularity: 0.0377376	Sterimol/B1: 3.15058	Sterimol/B2: 3.24711	Sterimol/B3: 3.26114
Sterimol/B4: 4.41822	Sterimol/L: 17.7342

Surface and Volume Properties
Accessible surface: 518.116	Positive charged surface: 284.888	Negative charged surface: 233.228	Volume: 252.5
Hydrophobic surface: 372.706	Hydrophilic surface: 145.41

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs00783996
CHEMBRIDGE-ZINC04750575