MMsINC Database Search


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MMsINC code: MMs02264384

Type: Ionized
Formula: C₁₇H₁₄NO₄S-

SMILES:

S(C(=O)c1ccccc1)CC(NC(=O)c1ccccc1)C(=O)[O-]

InChI:

InChI=1/C17H15NO4S/c19-15(12-7-3-1-4-8-12)18-14(16(20)21)11-23-17(22)13-9-5-2-6-10-13/h1-10,14H,11H2,(H,18,19)(H,20,21)/p-1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4499 kcal/mol

Physical Properties
Molecular Weight: 328.368 g/mol	logS: -4.93439	SlogP: 1.1085	Reactive groups: 0

Topological Properties
Globularity: 0.104993	Sterimol/B1: 2.17935	Sterimol/B2: 3.39648	Sterimol/B3: 4.56061
Sterimol/B4: 9.16832	Sterimol/L: 15.179

Surface and Volume Properties
Accessible surface: 580.08	Positive charged surface: 278.644	Negative charged surface: 301.436	Volume: 302.25
Hydrophobic surface: 416.28	Hydrophilic surface: 163.8

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

MMs02264383
NCID-ZINC01614545