MMsINC Database Search


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MMsINC code: MMs00164446

Type: Neutral
Formula: C₁₉H₂₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCc1cccnc1)c1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.1441 kcal/mol

Physical Properties
Molecular Weight: 373.477 g/mol	logS: -2.76355	SlogP: 2.37352	Reactive groups: 0

Topological Properties
Globularity: 0.109876	Sterimol/B1: 2.23363	Sterimol/B2: 3.39799	Sterimol/B3: 5.16132
Sterimol/B4: 8.80409	Sterimol/L: 17.0679

Surface and Volume Properties
Accessible surface: 632.085	Positive charged surface: 414.554	Negative charged surface: 217.531	Volume: 348.75
Hydrophobic surface: 517.404	Hydrophilic surface: 114.681

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.