MMsINC Database Search


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MMsINC code: MMs00986644

Type: Neutral
Formula: C₁₉H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)NC1CCC(CC1)C)C)c1c2ncccc2ccc1

InChI:

InChI=1/C19H25N3O3S/c1-14-8-10-16(11-9-14)21-18(23)13-22(2)26(24,25)17-7-3-5-15-6-4-12-20-19(15)17/h3-7,12,14,16H,8-11,13H2,1-2H3,(H,21,23)/t14-,16-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1083 kcal/mol

Physical Properties
Molecular Weight: 375.493 g/mol	logS: -4.04591	SlogP: 2.5502	Reactive groups: 0

Topological Properties
Globularity: 0.0471566	Sterimol/B1: 3.94944	Sterimol/B2: 4.04233	Sterimol/B3: 4.83306
Sterimol/B4: 4.99167	Sterimol/L: 18.859

Surface and Volume Properties
Accessible surface: 622.076	Positive charged surface: 429.106	Negative charged surface: 188.078	Volume: 353.375
Hydrophobic surface: 512.024	Hydrophilic surface: 110.052

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.