MMsINC Database Search


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MMsINC code: MMs02612371

Type: Neutral
Formula: C₂₀H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCN(CC1)C(=O)c1cc2[nH]ccc2cc1)c1ccc(OC)cc1

InChI:

InChI=1/C20H21N3O4S/c1-27-17-4-6-18(7-5-17)28(25,26)23-12-10-22(11-13-23)20(24)16-3-2-15-8-9-21-19(15)14-16/h2-9,14,21H,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.779 kcal/mol

Physical Properties
Molecular Weight: 399.471 g/mol	logS: -3.62204	SlogP: 2.3232	Reactive groups: 0

Topological Properties
Globularity: 0.0919183	Sterimol/B1: 3.0773	Sterimol/B2: 3.37009	Sterimol/B3: 6.19596
Sterimol/B4: 6.24895	Sterimol/L: 18.8346

Surface and Volume Properties
Accessible surface: 641.488	Positive charged surface: 395.268	Negative charged surface: 240.737	Volume: 358.625
Hydrophobic surface: 492.111	Hydrophilic surface: 149.377

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.