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MMsINC code: MMs01717522

Type: Ionized
Formula: C₁₆H₂₁N₃O₃S₂

SMILES:

s1cccc1C[NH+](CC(=O)NCCc1ccc(S(=O)([O-])=[NH])cc1)C

InChI:

InChI=1/C16H21N3O3S2/c1-19(11-14-3-2-10-23-14)12-16(20)18-9-8-13-4-6-15(7-5-13)24(17,21)22/h2-7,10H,8-9,11-12H2,1H3,(H3,17,18,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.437 kcal/mol

Physical Properties
Molecular Weight: 367.494 g/mol	logS: -3.29155	SlogP: 0.35967	Reactive groups: 0

Topological Properties
Globularity: 0.0438644	Sterimol/B1: 2.0291	Sterimol/B2: 3.24501	Sterimol/B3: 5.10473
Sterimol/B4: 5.3109	Sterimol/L: 21.5058

Surface and Volume Properties
Accessible surface: 647.015	Positive charged surface: 358.781	Negative charged surface: 288.234	Volume: 334.25
Hydrophobic surface: 466.719	Hydrophilic surface: 180.296

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

search links for this molecule:

Parent related molecule:

MMs01717520
ENAMINE-ZINC06997477