MMsINC Database Search


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MMsINC code: MMs00194508

Type: Neutral
Formula: C₂₀H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)c1ncccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H19N3O3S/c1-16(24)22-18-10-12-19(13-11-18)27(25,26)23(20-9-5-6-14-21-20)15-17-7-3-2-4-8-17/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)=88.2272 kcal/mol

Physical Properties
Molecular Weight: 381.456 g/mol	logS: -4.15277	SlogP: 3.7019	Reactive groups: 0

Topological Properties
Globularity: 0.0639659	Sterimol/B1: 2.89792	Sterimol/B2: 4.64956	Sterimol/B3: 4.65056
Sterimol/B4: 6.8196	Sterimol/L: 18.1747

Surface and Volume Properties
Accessible surface: 616.93	Positive charged surface: 347.717	Negative charged surface: 269.214	Volume: 351.25
Hydrophobic surface: 510.667	Hydrophilic surface: 106.263

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.