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MMsINC code: MMs02593353

Type: Ionized
Formula: C₁₈H₁₃N₂O₃S-

SMILES:

S1\C(=C\c2ccccc2)\C(=O)N=C1Nc1cc(ccc1C)C(=O)[O-]

InChI:

InChI=1/C18H14N2O3S/c1-11-7-8-13(17(22)23)10-14(11)19-18-20-16(21)15(24-18)9-12-5-3-2-4-6-12/h2-10H,1H3,(H,22,23)(H,19,20,21)/p-1/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.1241 kcal/mol

Physical Properties
Molecular Weight: 337.379 g/mol	logS: -5.39961	SlogP: 2.44092	Reactive groups: 0

Topological Properties
Globularity: 0.0425794	Sterimol/B1: 2.19732	Sterimol/B2: 3.37666	Sterimol/B3: 4.29478
Sterimol/B4: 8.12351	Sterimol/L: 17.1594

Surface and Volume Properties
Accessible surface: 588.837	Positive charged surface: 284.881	Negative charged surface: 303.956	Volume: 306.25
Hydrophobic surface: 389.247	Hydrophilic surface: 199.59

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs02593352
OTAVA-ZINC05372475