MMsINC Database Search


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MMsINC code: MMs02857194

Type: Ionized
Formula: C₁₅H₁₂NO₂S-

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)/p-1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.9537 kcal/mol

Physical Properties
Molecular Weight: 270.332 g/mol	logS: -4.79016	SlogP: 1.5384	Reactive groups: 0

Topological Properties
Globularity: 0.108819	Sterimol/B1: 2.61541	Sterimol/B2: 3.27752	Sterimol/B3: 5.33055
Sterimol/B4: 6.83545	Sterimol/L: 13.8421

Surface and Volume Properties
Accessible surface: 494.495	Positive charged surface: 225.979	Negative charged surface: 268.517	Volume: 259.25
Hydrophobic surface: 356.94	Hydrophilic surface: 137.555

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

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Parent related molecule:

MMs02857193
PUBCHEM-ZINC02023230