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MMsINC code: MMs03905120

Type: Ionized
Formula: C₁₈H₂₂N₃O₄S+

SMILES:

S(=O)(=O)(N1CC[NH+](CC1)C(C)c1ccccc1)c1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C18H21N3O4S/c1-15(16-7-3-2-4-8-16)19-11-13-20(14-12-19)26(24,25)18-10-6-5-9-17(18)21(22)23/h2-10,15H,11-14H2,1H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7147 kcal/mol

Physical Properties
Molecular Weight: 376.457 g/mol	logS: -4.20612	SlogP: 1.3407	Reactive groups: 0

Topological Properties
Globularity: 0.137355	Sterimol/B1: 2.44542	Sterimol/B2: 3.32115	Sterimol/B3: 5.43291
Sterimol/B4: 7.15226	Sterimol/L: 14.9129

Surface and Volume Properties
Accessible surface: 591.438	Positive charged surface: 328.312	Negative charged surface: 263.127	Volume: 345.875
Hydrophobic surface: 444.831	Hydrophilic surface: 146.607

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	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:

MMs03905119
PUBCHEM-ZINC06929828