MMsINC Database Search


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MMsINC code: MMs00194477

Type: Neutral
Formula: C₂₀H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N(C)c1ccc(cc1)C(=O)NCc1ncccc1)c1ccccc1

InChI:

InChI=1/C20H19N3O3S/c1-23(27(25,26)19-8-3-2-4-9-19)18-12-10-16(11-13-18)20(24)22-15-17-7-5-6-14-21-17/h2-14H,15H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.316 kcal/mol

Physical Properties
Molecular Weight: 381.456 g/mol	logS: -3.93111	SlogP: 3.1031	Reactive groups: 0

Topological Properties
Globularity: 0.0504773	Sterimol/B1: 2.60693	Sterimol/B2: 3.50764	Sterimol/B3: 5.12283
Sterimol/B4: 8.19372	Sterimol/L: 16.3802

Surface and Volume Properties
Accessible surface: 639.135	Positive charged surface: 372.692	Negative charged surface: 266.444	Volume: 353
Hydrophobic surface: 523.382	Hydrophilic surface: 115.753

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.