MMsINC Database Search


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MMsINC code: MMs00419021

Type: Neutral
Formula: C₂₀H₂₁N₃O₃S

SMILES:

S(=O)(=O)(NCc1n(c2c(c1)cccc2)C)c1cc2CC(=O)N(c2cc1)CC

InChI:

InChI=1/C20H21N3O3S/c1-3-23-19-9-8-17(11-15(19)12-20(23)24)27(25,26)21-13-16-10-14-6-4-5-7-18(14)22(16)2/h4-11,21H,3,12-13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.2821 kcal/mol

Physical Properties
Molecular Weight: 383.472 g/mol	logS: -3.93477	SlogP: 3.19137	Reactive groups: 0

Topological Properties
Globularity: 0.070176	Sterimol/B1: 3.88845	Sterimol/B2: 4.29912	Sterimol/B3: 5.08175
Sterimol/B4: 5.68488	Sterimol/L: 19.192

Surface and Volume Properties
Accessible surface: 643.639	Positive charged surface: 387.583	Negative charged surface: 249.998	Volume: 354.5
Hydrophobic surface: 494.853	Hydrophilic surface: 148.786

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.