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MMsINC code: MMs01432374

Type: Ionized
Formula: C₁₆H₂₁N₃O₄S₂

SMILES:

s1cccc1C([NH+](C)C)CNC(=O)c1cc(S(=O)([O-])=[NH])ccc1OC

InChI:

InChI=1/C16H21N3O4S2/c1-19(2)13(15-5-4-8-24-15)10-18-16(20)12-9-11(25(17,21)22)6-7-14(12)23-3/h4-9,13H,10H2,1-3H3,(H3,17,18,20,21,22)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3903 kcal/mol

Physical Properties
Molecular Weight: 383.493 g/mol	logS: -3.28046	SlogP: 0.4394	Reactive groups: 0

Topological Properties
Globularity: 0.0784125	Sterimol/B1: 2.72896	Sterimol/B2: 3.18627	Sterimol/B3: 4.60051
Sterimol/B4: 8.49613	Sterimol/L: 16.6761

Surface and Volume Properties
Accessible surface: 618.302	Positive charged surface: 382.644	Negative charged surface: 235.659	Volume: 342.875
Hydrophobic surface: 460.148	Hydrophilic surface: 158.154

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 3	Basic groups: 1
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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Parent related molecule:

MMs01432373
ENAMINE-ZINC03421852