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MMsINC code: MMs01682196

Type: Ionized
Formula: C₁₇H₂₃N₃O₄S₂

SMILES:

S(=O)(=O)(NCC[NH2+]CCc1ccc(S(=O)([O-])=[NH])cc1)c1ccc(cc1)C

InChI:

InChI=1/C17H22N3O4S2/c1-14-2-6-17(7-3-14)26(23,24)20-13-12-19-11-10-15-4-8-16(9-5-15)25(18,21)22/h2-9,19-20H,10-13H2,1H3,(H-,18,21,22)/q-1/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.7044 kcal/mol

Physical Properties
Molecular Weight: 397.52 g/mol	logS: -3.5197	SlogP: 0.05099	Reactive groups: 0

Topological Properties
Globularity: 0.0483903	Sterimol/B1: 2.40311	Sterimol/B2: 2.89179	Sterimol/B3: 5.31485
Sterimol/B4: 6.64467	Sterimol/L: 21.0893

Surface and Volume Properties
Accessible surface: 679.234	Positive charged surface: 375.909	Negative charged surface: 303.325	Volume: 357.75
Hydrophobic surface: 458.839	Hydrophilic surface: 220.395

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

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Parent related molecule:

MMs01682195
ENAMINE-ZINC06590925