MMsINC Database Search


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MMsINC code: MMs00962459

Type: Neutral
Formula: C₁₉H₂₃N₃O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ccccc1OC)c1cccnc1

InChI:

InChI=1/C19H23N3O4S/c1-26-18-7-3-2-5-16(18)13-21-19(23)15-8-11-22(12-9-15)27(24,25)17-6-4-10-20-14-17/h2-7,10,14-15H,8-9,11-13H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.1022 kcal/mol

Physical Properties
Molecular Weight: 389.476 g/mol	logS: -2.34001	SlogP: 2.0737	Reactive groups: 0

Topological Properties
Globularity: 0.098498	Sterimol/B1: 2.40995	Sterimol/B2: 4.30277	Sterimol/B3: 5.15345
Sterimol/B4: 7.34194	Sterimol/L: 18.2665

Surface and Volume Properties
Accessible surface: 650.563	Positive charged surface: 448.98	Negative charged surface: 201.583	Volume: 357.625
Hydrophobic surface: 538.194	Hydrophilic surface: 112.369

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.