MMsINC Database Search


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MMsINC code: MMs03634347

Type: Neutral
Formula: C₂₀H₁₉N₃O₄S

SMILES:

S(=O)(=O)(Nc1ccccc1C(=O)Nc1cccnc1)c1ccc(OCC)cc1

InChI:

InChI=1/C20H19N3O4S/c1-2-27-16-9-11-17(12-10-16)28(25,26)23-19-8-4-3-7-18(19)20(24)22-15-6-5-13-21-14-15/h3-14,23H,2H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.425 kcal/mol

Physical Properties
Molecular Weight: 397.455 g/mol	logS: -4.13616	SlogP: 3.5334	Reactive groups: 0

Topological Properties
Globularity: 0.201187	Sterimol/B1: 2.65606	Sterimol/B2: 3.0101	Sterimol/B3: 7.37427
Sterimol/B4: 8.60869	Sterimol/L: 16.1238

Surface and Volume Properties
Accessible surface: 638.796	Positive charged surface: 390.775	Negative charged surface: 248.021	Volume: 356.625
Hydrophobic surface: 492.449	Hydrophilic surface: 146.347

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.