MMsINC Database Search


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MMsINC code: MMs02069623

Type: Neutral
Formula: C₂₁H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N(CC)CC)c1c2c3c(ccc2)C(=O)N(c3cc1)C(=O)c1cccnc1

InChI:

InChI=1/C21H19N3O4S/c1-3-23(4-2)29(27,28)18-11-10-17-19-15(18)8-5-9-16(19)21(26)24(17)20(25)14-7-6-12-22-13-14/h5-13H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.157 kcal/mol

Physical Properties
Molecular Weight: 409.466 g/mol	logS: -4.94631	SlogP: 3.0659	Reactive groups: 0

Topological Properties
Globularity: 0.0675466	Sterimol/B1: 3.43314	Sterimol/B2: 4.15494	Sterimol/B3: 5.15851
Sterimol/B4: 6.05621	Sterimol/L: 17.0918

Surface and Volume Properties
Accessible surface: 605.537	Positive charged surface: 339.533	Negative charged surface: 258.13	Volume: 359.875
Hydrophobic surface: 431.675	Hydrophilic surface: 173.862

Pharmacophoric Properties
Hydrogen bond donors: 0	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.