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MMsINC code: MMs02595181

Type: Neutral
Formula: C₁₅H₁₄N₂O₂S

SMILES:

S=C(Nc1cc(ccc1C)C(O)=O)Nc1ccccc1

InChI:

InChI=1/C15H14N2O2S/c1-10-7-8-11(14(18)19)9-13(10)17-15(20)16-12-5-3-2-4-6-12/h2-9H,1H3,(H,18,19)(H2,16,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.257 kcal/mol

Physical Properties
Molecular Weight: 286.355 g/mol	logS: -4.59856	SlogP: 3.50212	Reactive groups: 0

Topological Properties
Globularity: 0.075328	Sterimol/B1: 2.01697	Sterimol/B2: 3.71481	Sterimol/B3: 3.96086
Sterimol/B4: 8.38855	Sterimol/L: 14.3942

Surface and Volume Properties
Accessible surface: 511.82	Positive charged surface: 286.253	Negative charged surface: 225.567	Volume: 264.75
Hydrophobic surface: 345.55	Hydrophilic surface: 166.27

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

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Ions/Tautomers related molecules

MMs02595182
OTAVA-ZINC05375198