MMsINC Database Search


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MMsINC code: MMs02173453

Type: Ionized
Formula: C₁₄H₁₉N₂O₂S₂+

SMILES:

s1c2c(cc1S(=O)(=O)NCC[NH+]1CCCC1)cccc2

InChI:

InChI=1/C14H18N2O2S2/c17-20(18,15-7-10-16-8-3-4-9-16)14-11-12-5-1-2-6-13(12)19-14/h1-2,5-6,11,15H,3-4,7-10H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6853 kcal/mol

Physical Properties
Molecular Weight: 311.45 g/mol	logS: -3.46043	SlogP: 0.8583	Reactive groups: 0

Topological Properties
Globularity: 0.0429628	Sterimol/B1: 2.82891	Sterimol/B2: 3.44735	Sterimol/B3: 4.21214
Sterimol/B4: 6.81722	Sterimol/L: 16.8084

Surface and Volume Properties
Accessible surface: 548.458	Positive charged surface: 341.431	Negative charged surface: 201.064	Volume: 285.625
Hydrophobic surface: 430.065	Hydrophilic surface: 118.393

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs02173452
MAYBRIDGE-ZINC04389247