MMsINC Database Search


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MMsINC code: MMs03552063

Type: Ionized
Formula: C₁₈H₂₆N₃O₂S+

SMILES:

S(=O)(=O)(N(Cc1ncccc1)CCC[NH+](C)C)c1ccc(cc1)C

InChI:

InChI=1/C18H25N3O2S/c1-16-8-10-18(11-9-16)24(22,23)21(14-6-13-20(2)3)15-17-7-4-5-12-19-17/h4-5,7-12H,6,13-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.2685 kcal/mol

Physical Properties
Molecular Weight: 348.491 g/mol	logS: -2.51031	SlogP: 1.38192	Reactive groups: 0

Topological Properties
Globularity: 0.1194	Sterimol/B1: 2.32297	Sterimol/B2: 3.75418	Sterimol/B3: 5.58457
Sterimol/B4: 7.62934	Sterimol/L: 16.068

Surface and Volume Properties
Accessible surface: 596.114	Positive charged surface: 446.687	Negative charged surface: 149.428	Volume: 351.375
Hydrophobic surface: 477.145	Hydrophilic surface: 118.969

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs03552062
PUBCHEM-ZINC06131544