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MMsINC code: MMs00546537

Type: Neutral
Formula: C₁₉H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CCNC1CC(=O)N(Cc2ccccc2)C1=O

InChI:

InChI=1/C19H21N3O4S/c20-27(25,26)16-8-6-14(7-9-16)10-11-21-17-12-18(23)22(19(17)24)13-15-4-2-1-3-5-15/h1-9,17,21H,10-13H2,(H2,20,25,26)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.5123 kcal/mol

Physical Properties
Molecular Weight: 387.46 g/mol	logS: -3.66601	SlogP: 1.06017	Reactive groups: 0

Topological Properties
Globularity: 0.0444391	Sterimol/B1: 2.78697	Sterimol/B2: 2.96003	Sterimol/B3: 4.71938
Sterimol/B4: 7.3763	Sterimol/L: 19.8141

Surface and Volume Properties
Accessible surface: 645.716	Positive charged surface: 366.081	Negative charged surface: 279.635	Volume: 352.375
Hydrophobic surface: 430.498	Hydrophilic surface: 215.218

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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

MMs00546538
CHEMBLOCK-ZINC04196491