MMsINC Database Search


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MMsINC code: MMs01798915

Type: Neutral
Formula: C₁₇H₁₅N₃O₄S

SMILES:

S(=O)(=O)(NCCc1c2c([nH]c1)cccc2)c1cc2OC(=O)Nc2cc1

InChI:

InChI=1/C17H15N3O4S/c21-17-20-15-6-5-12(9-16(15)24-17)25(22,23)19-8-7-11-10-18-14-4-2-1-3-13(11)14/h1-6,9-10,18-19H,7-8H2,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.9055 kcal/mol

Physical Properties
Molecular Weight: 357.39 g/mol	logS: -4.11961	SlogP: 2.61317	Reactive groups: 0

Topological Properties
Globularity: 0.118252	Sterimol/B1: 2.4072	Sterimol/B2: 5.41793	Sterimol/B3: 5.97526
Sterimol/B4: 6.19537	Sterimol/L: 15.3092

Surface and Volume Properties
Accessible surface: 583.155	Positive charged surface: 311.864	Negative charged surface: 266.572	Volume: 306.5
Hydrophobic surface: 345.163	Hydrophilic surface: 237.992

Pharmacophoric Properties
Hydrogen bond donors: 3	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: no related molecules available.