MMsINC Database Search


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MMsINC code: MMs02031187

Type: Neutral
Formula: C₂₁H₁₇N₃O₃S

SMILES:

S(=O)(=O)(C)c1ccc(cc1)C(=O)Nc1ccc(cc1)-c1[nH]c2c(n1)cccc2

InChI:

InChI=1/C21H17N3O3S/c1-28(26,27)17-12-8-15(9-13-17)21(25)22-16-10-6-14(7-11-16)20-23-18-4-2-3-5-19(18)24-20/h2-13H,1H3,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4707 kcal/mol

Physical Properties
Molecular Weight: 391.451 g/mol	logS: -6.60092	SlogP: 3.8857	Reactive groups: 0

Topological Properties
Globularity: 0.0142054	Sterimol/B1: 2.29829	Sterimol/B2: 3.50994	Sterimol/B3: 4.47747
Sterimol/B4: 4.74467	Sterimol/L: 22.3396

Surface and Volume Properties
Accessible surface: 648.384	Positive charged surface: 332.666	Negative charged surface: 315.718	Volume: 352.75
Hydrophobic surface: 508.816	Hydrophilic surface: 139.568

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.