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MMsINC code: MMs00863428

Type: Neutral
Formula: C₁₉H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1ncccc1)c1ccc(cc1)C

InChI:

InChI=1/C19H23N3O3S/c1-15-5-7-18(8-6-15)26(24,25)22-12-9-16(10-13-22)19(23)21-14-17-4-2-3-11-20-17/h2-8,11,16H,9-10,12-14H2,1H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1758 kcal/mol

Physical Properties
Molecular Weight: 373.477 g/mol	logS: -2.91647	SlogP: 2.37352	Reactive groups: 0

Topological Properties
Globularity: 0.103838	Sterimol/B1: 2.2226	Sterimol/B2: 3.53646	Sterimol/B3: 5.04414
Sterimol/B4: 8.82534	Sterimol/L: 17.0542

Surface and Volume Properties
Accessible surface: 632.396	Positive charged surface: 403.389	Negative charged surface: 229.007	Volume: 349.5
Hydrophobic surface: 519.903	Hydrophilic surface: 112.493

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.