MMsINC Database Search


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MMsINC code: MMs02602290

Type: Ionized
Formula: C₁₇H₁₆NO₃S-

SMILES:

S(Cc1cc(ccc1)C(=O)[O-])CC(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C17H17NO3S/c1-12-4-2-7-15(8-12)18-16(19)11-22-10-13-5-3-6-14(9-13)17(20)21/h2-9H,10-11H2,1H3,(H,18,19)(H,20,21)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.9369 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -5.05052	SlogP: 2.49682	Reactive groups: 0

Topological Properties
Globularity: 0.0608104	Sterimol/B1: 2.54537	Sterimol/B2: 4.16189	Sterimol/B3: 4.41568
Sterimol/B4: 6.95559	Sterimol/L: 17.0764

Surface and Volume Properties
Accessible surface: 581.984	Positive charged surface: 301.377	Negative charged surface: 280.607	Volume: 302.125
Hydrophobic surface: 413.658	Hydrophilic surface: 168.326

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:

MMs02602289
OTAVA-ZINC05555761