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MMsINC code: MMs00060209

Type: Neutral
Formula: C₁₆H₁₉N₃O₃S

SMILES:

S(=O)(=O)(N)c1ccc(cc1)CNC(=O)c1cc(N(C)C)ccc1

InChI:

InChI=1/C16H19N3O3S/c1-19(2)14-5-3-4-13(10-14)16(20)18-11-12-6-8-15(9-7-12)23(17,21)22/h3-10H,11H2,1-2H3,(H,18,20)(H2,17,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.731 kcal/mol

Physical Properties
Molecular Weight: 333.412 g/mol	logS: -3.45293	SlogP: 1.5964	Reactive groups: 0

Topological Properties
Globularity: 0.0318105	Sterimol/B1: 3.61667	Sterimol/B2: 3.61913	Sterimol/B3: 3.76432
Sterimol/B4: 4.98725	Sterimol/L: 19.4092

Surface and Volume Properties
Accessible surface: 593.927	Positive charged surface: 366.652	Negative charged surface: 227.275	Volume: 307.25
Hydrophobic surface: 417.46	Hydrophilic surface: 176.467

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

MMs00060210
ASINEX-ZINC00030345