MMsINC Database Search


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MMsINC code: MMs02264383

Type: Neutral
Formula: C₁₇H₁₅NO₄S

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)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7706 kcal/mol

Physical Properties
Molecular Weight: 329.376 g/mol	logS: -4.67394	SlogP: 2.4432	Reactive groups: 0

Topological Properties
Globularity: 0.0626266	Sterimol/B1: 2.36072	Sterimol/B2: 3.11244	Sterimol/B3: 4.08491
Sterimol/B4: 9.59673	Sterimol/L: 16.2163

Surface and Volume Properties
Accessible surface: 583.308	Positive charged surface: 298.842	Negative charged surface: 284.467	Volume: 301.125
Hydrophobic surface: 415.387	Hydrophilic surface: 167.921

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	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

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Ions/Tautomers related molecules

MMs02264384
NCID-ZINC01614545