MMsINC Database Search


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MMsINC code: MMs02796936

Type: Neutral
Formula: C₂₀H₁₉N₃O₃S

SMILES:

S(=O)(=O)(NCc1cccnc1)c1ccc(cc1)C(=O)Nc1ccccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.7434 kcal/mol

Physical Properties
Molecular Weight: 381.456 g/mol	logS: -3.86308	SlogP: 3.38722	Reactive groups: 0

Topological Properties
Globularity: 0.0601798	Sterimol/B1: 2.46808	Sterimol/B2: 3.3163	Sterimol/B3: 5.19182
Sterimol/B4: 7.88976	Sterimol/L: 19.6762

Surface and Volume Properties
Accessible surface: 645.832	Positive charged surface: 368.701	Negative charged surface: 277.131	Volume: 348.5
Hydrophobic surface: 515.571	Hydrophilic surface: 130.261

Pharmacophoric Properties
Hydrogen bond donors: 2	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.