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MMsINC code: MMs02857189

Type: Neutral
Formula: C₁₅H₁₃NO₂S

SMILES:

S=C(NC(C(O)=O)c1ccccc1)c1ccccc1

InChI:

InChI=1/C15H13NO2S/c17-15(18)13(11-7-3-1-4-8-11)16-14(19)12-9-5-2-6-10-12/h1-10,13H,(H,16,19)(H,17,18)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9 kcal/mol

Physical Properties
Molecular Weight: 271.34 g/mol	logS: -4.52971	SlogP: 2.8731	Reactive groups: 0

Topological Properties
Globularity: 0.0700973	Sterimol/B1: 2.67951	Sterimol/B2: 3.42889	Sterimol/B3: 3.73949
Sterimol/B4: 6.59418	Sterimol/L: 14.082

Surface and Volume Properties
Accessible surface: 498.048	Positive charged surface: 238.338	Negative charged surface: 259.71	Volume: 259
Hydrophobic surface: 362.97	Hydrophilic surface: 135.078

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02857190
PUBCHEM-ZINC02023227