MMsINC Database Search


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MMsINC code: MMs00187521

Type: Neutral
Formula: C₂₁H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(Cc1ccc(cc1)C(=O)NCc1ncccc1)c1ccccc1)C

InChI:

InChI=1/C21H21N3O3S/c1-28(26,27)24(20-8-3-2-4-9-20)16-17-10-12-18(13-11-17)21(25)23-15-19-7-5-6-14-22-19/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)=82.8381 kcal/mol

Physical Properties
Molecular Weight: 395.483 g/mol	logS: -3.87515	SlogP: 3.5106	Reactive groups: 0

Topological Properties
Globularity: 0.0945347	Sterimol/B1: 2.25756	Sterimol/B2: 3.42901	Sterimol/B3: 5.7065
Sterimol/B4: 8.16086	Sterimol/L: 16.669

Surface and Volume Properties
Accessible surface: 653.237	Positive charged surface: 369.744	Negative charged surface: 283.493	Volume: 368.625
Hydrophobic surface: 523.364	Hydrophilic surface: 129.873

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.