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MMsINC code: MMs01700354

Type: Neutral
Formula: C₁₇H₂₁N₃O₃S

SMILES:

S(=O)(=O)(N)c1ccc(NC(=O)C(Nc2ccc(cc2)CC)C)cc1

InChI:

InChI=1/C17H21N3O3S/c1-3-13-4-6-14(7-5-13)19-12(2)17(21)20-15-8-10-16(11-9-15)24(18,22)23/h4-12,19H,3H2,1-2H3,(H,20,21)(H2,18,22,23)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0109 kcal/mol

Physical Properties
Molecular Weight: 347.439 g/mol	logS: -4.72073	SlogP: 2.33547	Reactive groups: 0

Topological Properties
Globularity: 0.0428471	Sterimol/B1: 2.32572	Sterimol/B2: 2.39035	Sterimol/B3: 5.0977
Sterimol/B4: 6.2198	Sterimol/L: 19.683

Surface and Volume Properties
Accessible surface: 614.546	Positive charged surface: 355.666	Negative charged surface: 258.88	Volume: 322.375
Hydrophobic surface: 395.252	Hydrophilic surface: 219.294

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01700355
ENAMINE-ZINC06822284