MMsINC Database Search


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MMsINC code: MMs01424722

Type: Neutral
Formula: C₁₉H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N(C)C)c1ccc(NC(=O)CCc2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C19H21N3O3S/c1-22(2)26(24,25)16-10-8-15(9-11-16)21-19(23)12-7-14-13-20-18-6-4-3-5-17(14)18/h3-6,8-11,13,20H,7,12H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9811 kcal/mol

Physical Properties
Molecular Weight: 371.461 g/mol	logS: -3.50172	SlogP: 2.98947	Reactive groups: 0

Topological Properties
Globularity: 0.0384292	Sterimol/B1: 2.26718	Sterimol/B2: 4.69327	Sterimol/B3: 4.7689
Sterimol/B4: 5.35005	Sterimol/L: 19.5268

Surface and Volume Properties
Accessible surface: 633.261	Positive charged surface: 407.259	Negative charged surface: 222.137	Volume: 344.75
Hydrophobic surface: 490.25	Hydrophilic surface: 143.011

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.