MMsINC Database Search


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MMsINC code: MMs00109232

Type: Ionized
Formula: C₁₇H₁₃N₂O₃S-

SMILES:

S(=O)([O-])(=[NH])c1ccc(NC(=O)c2cc3c(cc2)cccc3)cc1

InChI:

InChI=1/C17H14N2O3S/c18-23(21,22)16-9-7-15(8-10-16)19-17(20)14-6-5-12-3-1-2-4-13(12)11-14/h1-11H,(H3,18,19,20,21,22)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8305 kcal/mol

Physical Properties
Molecular Weight: 325.368 g/mol	logS: -5.48375	SlogP: 3.0637	Reactive groups: 0

Topological Properties
Globularity: 0.0200085	Sterimol/B1: 3.06135	Sterimol/B2: 3.38522	Sterimol/B3: 3.84386
Sterimol/B4: 4.32125	Sterimol/L: 18.445

Surface and Volume Properties
Accessible surface: 551.86	Positive charged surface: 243.632	Negative charged surface: 298.525	Volume: 290.25
Hydrophobic surface: 408.68	Hydrophilic surface: 143.18

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 3	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

search links for this molecule:

Parent related molecule:

MMs00109231
ASINEX-ZINC00287181