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MMsINC code: MMs00198678

Type: Neutral
Formula: C₁₉H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)c2ccccc2C(=O)N2CCCCC2)cc1

InChI:

InChI=1/C19H21N3O4S/c20-27(25,26)15-10-8-14(9-11-15)21-18(23)16-6-2-3-7-17(16)19(24)22-12-4-1-5-13-22/h2-3,6-11H,1,4-5,12-13H2,(H,21,23)(H2,20,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.2326 kcal/mol

Physical Properties
Molecular Weight: 387.46 g/mol	logS: -4.37577	SlogP: 2.2124	Reactive groups: 0

Topological Properties
Globularity: 0.0669156	Sterimol/B1: 2.46639	Sterimol/B2: 3.40052	Sterimol/B3: 4.5684
Sterimol/B4: 9.70402	Sterimol/L: 15.5545

Surface and Volume Properties
Accessible surface: 620.232	Positive charged surface: 369.644	Negative charged surface: 250.588	Volume: 348.375
Hydrophobic surface: 439.355	Hydrophilic surface: 180.877

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

MMs00198679
ASINEX-ZINC00864248