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MMsINC code: MMs02061481

Type: Neutral
Formula: C₁₇H₁₉N₃O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC(=O)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C17H19N3O4S/c1-12-2-6-14(7-3-12)20-17(22)16(21)19-11-10-13-4-8-15(9-5-13)25(18,23)24/h2-9H,10-11H2,1H3,(H,19,21)(H,20,22)(H2,18,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.6129 kcal/mol

Physical Properties
Molecular Weight: 361.422 g/mol	logS: -4.28944	SlogP: 0.93979	Reactive groups: 0

Topological Properties
Globularity: 0.0210948	Sterimol/B1: 3.07081	Sterimol/B2: 3.27025	Sterimol/B3: 3.98953
Sterimol/B4: 4.68685	Sterimol/L: 22.2493

Surface and Volume Properties
Accessible surface: 642.566	Positive charged surface: 363.927	Negative charged surface: 278.639	Volume: 324.5
Hydrophobic surface: 410.357	Hydrophilic surface: 232.209

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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

MMs02061482
IFLAB-ZINC04583584