MMsINC Database Search


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MMsINC code: MMs03023592

Type: Ionized
Formula: C₁₆H₂₂N₃O₃S+

SMILES:

S(=O)(=O)(NCC[NH+]1CCCC1)c1c2c(nccc2)c(OC)cc1

InChI:

InChI=1/C16H21N3O3S/c1-22-14-6-7-15(13-5-4-8-17-16(13)14)23(20,21)18-9-12-19-10-2-3-11-19/h4-8,18H,2-3,9-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5049 kcal/mol

Physical Properties
Molecular Weight: 336.436 g/mol	logS: -2.28766	SlogP: 0.2004	Reactive groups: 0

Topological Properties
Globularity: 0.199499	Sterimol/B1: 2.11882	Sterimol/B2: 5.11413	Sterimol/B3: 5.14192
Sterimol/B4: 8.48636	Sterimol/L: 14.4371

Surface and Volume Properties
Accessible surface: 581.764	Positive charged surface: 425.901	Negative charged surface: 153.557	Volume: 315.625
Hydrophobic surface: 450.275	Hydrophilic surface: 131.489

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs03023591
PUBCHEM-ZINC03618290