MMsINC Database Search


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MMsINC code: MMs01676977

Type: Neutral
Formula: C₁₇H₁₇N₃O₂S

SMILES:

S(=O)(=O)(Nc1ccc(cc1)-c1ccccc1)c1c(n[nH]c1C)C

InChI:

InChI=1/C17H17N3O2S/c1-12-17(13(2)19-18-12)23(21,22)20-16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,20H,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5703 kcal/mol

Physical Properties
Molecular Weight: 327.408 g/mol	logS: -4.53592	SlogP: 3.49434	Reactive groups: 0

Topological Properties
Globularity: 0.128206	Sterimol/B1: 2.37897	Sterimol/B2: 3.89903	Sterimol/B3: 4.24217
Sterimol/B4: 6.69105	Sterimol/L: 15.7139

Surface and Volume Properties
Accessible surface: 535.509	Positive charged surface: 280.659	Negative charged surface: 244.899	Volume: 299.25
Hydrophobic surface: 402.101	Hydrophilic surface: 133.408

Pharmacophoric Properties
Hydrogen bond donors: 3	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.