MMsINC Database Search


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MMsINC code: MMs00958838

Type: Neutral
Formula: C₁₆H₁₅N₃O₃S

SMILES:

S(=O)(=O)(NCc1onc(n1)-c1ccc(cc1)C)c1ccccc1

InChI:

InChI=1/C16H15N3O3S/c1-12-7-9-13(10-8-12)16-18-15(22-19-16)11-17-23(20,21)14-5-3-2-4-6-14/h2-10,17H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.5595 kcal/mol

Physical Properties
Molecular Weight: 329.38 g/mol	logS: -5.26353	SlogP: 2.78992	Reactive groups: 0

Topological Properties
Globularity: 0.0453161	Sterimol/B1: 3.01915	Sterimol/B2: 4.08165	Sterimol/B3: 4.22146
Sterimol/B4: 5.88164	Sterimol/L: 17.3206

Surface and Volume Properties
Accessible surface: 580.026	Positive charged surface: 291.088	Negative charged surface: 288.938	Volume: 293.75
Hydrophobic surface: 440.093	Hydrophilic surface: 139.933

Pharmacophoric Properties
Hydrogen bond donors: 1	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.