MMsINC Database Search


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MMsINC code: MMs02772906

Type: Neutral
Formula: C₁₉H₁₇N₃O₄S

SMILES:

S(=O)(=O)(Nc1cccnc1)c1cc(ccc1OC)C(=O)Nc1ccccc1

InChI:

InChI=1/C19H17N3O4S/c1-26-17-10-9-14(19(23)21-15-6-3-2-4-7-15)12-18(17)27(24,25)22-16-8-5-11-20-13-16/h2-13,22H,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.7909 kcal/mol

Physical Properties
Molecular Weight: 383.428 g/mol	logS: -3.80895	SlogP: 3.1433	Reactive groups: 0

Topological Properties
Globularity: 0.130788	Sterimol/B1: 2.32024	Sterimol/B2: 3.85115	Sterimol/B3: 5.27902
Sterimol/B4: 9.30312	Sterimol/L: 15.6484

Surface and Volume Properties
Accessible surface: 612.885	Positive charged surface: 368.794	Negative charged surface: 244.091	Volume: 341.375
Hydrophobic surface: 481.514	Hydrophilic surface: 131.371

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.