MMsINC Database Search


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MMsINC code: MMs02152105

Type: Neutral
Formula: C₁₉H₂₁N₃O₄S₂

SMILES:

S(=O)(=O)(N(S(=O)(=O)c1ccc(cc1)C)c1n(nc(c1)C)C)c1ccc(cc1)C

InChI:

InChI=1/C19H21N3O4S2/c1-14-5-9-17(10-6-14)27(23,24)22(19-13-16(3)20-21(19)4)28(25,26)18-11-7-15(2)8-12-18/h5-13H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.6691 kcal/mol

Physical Properties
Molecular Weight: 419.526 g/mol	logS: -4.89022	SlogP: 3.28876	Reactive groups: 0

Topological Properties
Globularity: 0.106289	Sterimol/B1: 3.19504	Sterimol/B2: 4.21412	Sterimol/B3: 4.49038
Sterimol/B4: 9.21855	Sterimol/L: 16.7221

Surface and Volume Properties
Accessible surface: 634.151	Positive charged surface: 366.276	Negative charged surface: 267.875	Volume: 368.625
Hydrophobic surface: 544.968	Hydrophilic surface: 89.183

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.