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MMsINC code: MMs01030528

Type: Neutral
Formula: C₁₉H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNCc1c2c(n(C)c1C(O)=O)cccc2

InChI:

InChI=1/C19H21N3O4S/c1-22-17-5-3-2-4-15(17)16(18(22)19(23)24)12-21-11-10-13-6-8-14(9-7-13)27(20,25)26/h2-9,21H,10-12H2,1H3,(H,23,24)(H2,20,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4124 kcal/mol

Physical Properties
Molecular Weight: 387.46 g/mol	logS: -3.48759	SlogP: 2.48177	Reactive groups: 0

Topological Properties
Globularity: 0.0253215	Sterimol/B1: 2.61264	Sterimol/B2: 3.64241	Sterimol/B3: 4.08763
Sterimol/B4: 7.55739	Sterimol/L: 19.1509

Surface and Volume Properties
Accessible surface: 651.115	Positive charged surface: 394.285	Negative charged surface: 252.359	Volume: 351.375
Hydrophobic surface: 417.219	Hydrophilic surface: 233.896

Pharmacophoric Properties
Hydrogen bond donors: 4	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

MMs01030529
CHEMDIV-ZINC06803379