MMsINC Database Search


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MMsINC code: MMs00986539

Type: Neutral
Formula: C₂₀H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NCCc1ccccc1)C)c1c2ncccc2ccc1

InChI:

InChI=1/C20H21N3O3S/c1-23(15-19(24)21-14-12-16-7-3-2-4-8-16)27(25,26)18-11-5-9-17-10-6-13-22-20(17)18/h2-11,13H,12,14-15H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.0832 kcal/mol

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -3.88892	SlogP: 2.21417	Reactive groups: 0

Topological Properties
Globularity: 0.0332348	Sterimol/B1: 2.46732	Sterimol/B2: 3.87306	Sterimol/B3: 3.99176
Sterimol/B4: 7.44959	Sterimol/L: 20.0527

Surface and Volume Properties
Accessible surface: 645.088	Positive charged surface: 395.349	Negative charged surface: 244.597	Volume: 358.125
Hydrophobic surface: 544.654	Hydrophilic surface: 100.434

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.