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MMsINC code: MMs02740473

Type: Ionized
Formula: C₁₅H₁₃N₂O₂S-

SMILES:

S=C(Nc1cc(ccc1)C)Nc1ccc(cc1)C(=O)[O-]

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.133 kcal/mol

Physical Properties
Molecular Weight: 285.347 g/mol	logS: -5.17246	SlogP: 2.16742	Reactive groups: 0

Topological Properties
Globularity: 0.0355191	Sterimol/B1: 2.3652	Sterimol/B2: 2.45387	Sterimol/B3: 3.68677
Sterimol/B4: 5.90752	Sterimol/L: 17.2166

Surface and Volume Properties
Accessible surface: 530.855	Positive charged surface: 253.642	Negative charged surface: 277.213	Volume: 270.25
Hydrophobic surface: 354.581	Hydrophilic surface: 176.274

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 2	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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Parent related molecule:

MMs02740472
PUBCHEM-ZINC00874363