MMsINC Database Search


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MMsINC code: MMs00146168

Type: Neutral
Formula: C₂₁H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ncccc1)c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C21H21N3O3S/c1-17-10-12-20(13-11-17)28(26,27)24(19-8-3-2-4-9-19)16-21(25)23-15-18-7-5-6-14-22-18/h2-14H,15-16H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1166 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -4.43147	SlogP: 3.16812	Reactive groups: 0

Topological Properties
Globularity: 0.0849177	Sterimol/B1: 2.23962	Sterimol/B2: 3.31754	Sterimol/B3: 5.09602
Sterimol/B4: 10.5141	Sterimol/L: 17.5604

Surface and Volume Properties
Accessible surface: 670.338	Positive charged surface: 402.205	Negative charged surface: 268.134	Volume: 369.375
Hydrophobic surface: 569.321	Hydrophilic surface: 101.017

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.