MMsINC Database Search


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MMsINC code: MMs03553476

Type: Ionized
Formula: C₁₇H₂₁N₂O₂S₂+

SMILES:

s1cccc1S(=O)(=O)N1CC[NH+](CC1)C\C=C/c1ccccc1

InChI:

InChI=1/C17H20N2O2S2/c20-23(21,17-9-5-15-22-17)19-13-11-18(12-14-19)10-4-8-16-6-2-1-3-7-16/h1-9,15H,10-14H2/p+1/b8-4-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.7576 kcal/mol

Physical Properties
Molecular Weight: 349.499 g/mol	logS: -3.55951	SlogP: 1.3507	Reactive groups: 0

Topological Properties
Globularity: 0.18567	Sterimol/B1: 3.76872	Sterimol/B2: 3.80879	Sterimol/B3: 3.84038
Sterimol/B4: 7.31771	Sterimol/L: 13.5233

Surface and Volume Properties
Accessible surface: 568.038	Positive charged surface: 345.011	Negative charged surface: 223.027	Volume: 329.375
Hydrophobic surface: 479.747	Hydrophilic surface: 88.291

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

MMs03553475
PUBCHEM-ZINC06133163