MMsINC Database Search


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MMsINC code: MMs01648952

Type: Neutral
Formula: C₁₇H₁₇N₃O₃S

SMILES:

S(=O)(=O)(NCC(=O)NC(C)c1ccccc1)c1ccccc1C#N

InChI:

InChI=1/C17H17N3O3S/c1-13(14-7-3-2-4-8-14)20-17(21)12-19-24(22,23)16-10-6-5-9-15(16)11-18/h2-10,13,19H,12H2,1H3,(H,20,21)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2231 kcal/mol

Physical Properties
Molecular Weight: 343.407 g/mol	logS: -3.84147	SlogP: 1.80948	Reactive groups: 0

Topological Properties
Globularity: 0.0719048	Sterimol/B1: 2.34244	Sterimol/B2: 3.51375	Sterimol/B3: 4.24285
Sterimol/B4: 6.93504	Sterimol/L: 15.9224

Surface and Volume Properties
Accessible surface: 581.009	Positive charged surface: 292.568	Negative charged surface: 288.441	Volume: 312.5
Hydrophobic surface: 399.495	Hydrophilic surface: 181.514

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.