MMsINC Database Search


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MMsINC code: MMs01377801

Type: Neutral
Formula: C₁₉H₂₁N₃O₃S₂

SMILES:

s1cccc1S(=O)(=O)N1CCN(CC1)C(=O)CCc1c2c([nH]c1)cccc2

InChI:

InChI=1/C19H21N3O3S2/c23-18(8-7-15-14-20-17-5-2-1-4-16(15)17)21-9-11-22(12-10-21)27(24,25)19-6-3-13-26-19/h1-6,13-14,20H,7-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.7988 kcal/mol

Physical Properties
Molecular Weight: 403.527 g/mol	logS: -3.48006	SlogP: 2.69507	Reactive groups: 0

Topological Properties
Globularity: 0.0669308	Sterimol/B1: 2.4959	Sterimol/B2: 2.6208	Sterimol/B3: 5.13197
Sterimol/B4: 7.67229	Sterimol/L: 17.466

Surface and Volume Properties
Accessible surface: 648.294	Positive charged surface: 367.552	Negative charged surface: 276.023	Volume: 358.25
Hydrophobic surface: 516.705	Hydrophilic surface: 131.589

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.