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MMsINC code: MMs00444975

Type: Ionized
Formula: C₁₆H₂₀N₃O₃S₂+

SMILES:

s1cc(S(=O)(=O)N2CC[NH+](CC2)Cc2ccccc2)cc1C(=O)N

InChI:

InChI=1/C16H19N3O3S2/c17-16(20)15-10-14(12-23-15)24(21,22)19-8-6-18(7-9-19)11-13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2,(H2,17,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.639 kcal/mol

Physical Properties
Molecular Weight: 366.486 g/mol	logS: -3.14747	SlogP: 0.2028	Reactive groups: 0

Topological Properties
Globularity: 0.140217	Sterimol/B1: 3.74142	Sterimol/B2: 4.28277	Sterimol/B3: 4.38623
Sterimol/B4: 6.76847	Sterimol/L: 14.1017

Surface and Volume Properties
Accessible surface: 576.427	Positive charged surface: 334.282	Negative charged surface: 242.145	Volume: 326.375
Hydrophobic surface: 384.605	Hydrophilic surface: 191.822

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

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Parent related molecule:

MMs00444974
ASINEX-ZINC06681517