MMsINC Database Search


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MMsINC code: MMs01063896

Type: Neutral
Formula: C₁₉H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N(CC(=O)N1CCCC1)C)c1cc2c3CCCCc3[nH]c2cc1

InChI:

InChI=1/C19H25N3O3S/c1-21(13-19(23)22-10-4-5-11-22)26(24,25)14-8-9-18-16(12-14)15-6-2-3-7-17(15)20-18/h8-9,12,20H,2-7,10-11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0855 kcal/mol

Physical Properties
Molecular Weight: 375.493 g/mol	logS: -3.29611	SlogP: 2.28954	Reactive groups: 0

Topological Properties
Globularity: 0.0438556	Sterimol/B1: 2.2762	Sterimol/B2: 3.11341	Sterimol/B3: 4.81096
Sterimol/B4: 7.22597	Sterimol/L: 19.3673

Surface and Volume Properties
Accessible surface: 637.284	Positive charged surface: 463.721	Negative charged surface: 168.073	Volume: 353.5
Hydrophobic surface: 529.408	Hydrophilic surface: 107.876

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.