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MMsINC code: MMs01193732

Type: Ionized
Formula: C₁₇H₁₆N₃O₃S-

SMILES:

s1cccc1C(=O)NCc1nc2cc(ccc2n1C(C)C)C(=O)[O-]

InChI:

InChI=1/C17H17N3O3S/c1-10(2)20-13-6-5-11(17(22)23)8-12(13)19-15(20)9-18-16(21)14-4-3-7-24-14/h3-8,10H,9H2,1-2H3,(H,18,21)(H,22,23)/p-1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.8224 kcal/mol

Physical Properties
Molecular Weight: 342.399 g/mol	logS: -4.13538	SlogP: 2.3341	Reactive groups: 0

Topological Properties
Globularity: 0.131498	Sterimol/B1: 2.36848	Sterimol/B2: 3.63874	Sterimol/B3: 4.92102
Sterimol/B4: 7.85727	Sterimol/L: 17.2947

Surface and Volume Properties
Accessible surface: 569.102	Positive charged surface: 275.013	Negative charged surface: 294.089	Volume: 313.125
Hydrophobic surface: 370.474	Hydrophilic surface: 198.628

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:

MMs01193731
COMGENEX-ZINC06723057