MMsINC Database Search


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MMsINC code: MMs02097207

Type: Neutral
Formula: C₁₉H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)Nc1ccccc1)c1ncccc1)c1ccccc1

InChI:

InChI=1/C19H17N3O3S/c23-19(21-16-9-3-1-4-10-16)15-22(18-13-7-8-14-20-18)26(24,25)17-11-5-2-6-12-17/h1-14H,15H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4192 kcal/mol

Physical Properties
Molecular Weight: 367.429 g/mol	logS: -4.17185	SlogP: 2.9156	Reactive groups: 0

Topological Properties
Globularity: 0.231059	Sterimol/B1: 3.07944	Sterimol/B2: 4.86887	Sterimol/B3: 6.31095
Sterimol/B4: 6.7779	Sterimol/L: 14.527

Surface and Volume Properties
Accessible surface: 592.224	Positive charged surface: 338.942	Negative charged surface: 253.282	Volume: 332.75
Hydrophobic surface: 502.683	Hydrophilic surface: 89.541

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.