MMsINC Database Search


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MMsINC code: MMs00212107

Type: Ionized
Formula: C₁₆H₂₁N₂O₃S₂+

SMILES:

s1cc(cc1)C[NH+]1CCN(S(=O)(=O)c2ccc(OC)cc2)CC1

InChI:

InChI=1/C16H20N2O3S2/c1-21-15-2-4-16(5-3-15)23(19,20)18-9-7-17(8-10-18)12-14-6-11-22-13-14/h2-6,11,13H,7-10,12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.3048 kcal/mol

Physical Properties
Molecular Weight: 353.487 g/mol	logS: -2.79281	SlogP: 1.1125	Reactive groups: 0

Topological Properties
Globularity: 0.131421	Sterimol/B1: 3.30817	Sterimol/B2: 3.4562	Sterimol/B3: 4.71004
Sterimol/B4: 7.82112	Sterimol/L: 15.9843

Surface and Volume Properties
Accessible surface: 584.673	Positive charged surface: 363.274	Negative charged surface: 221.398	Volume: 325.375
Hydrophobic surface: 491.122	Hydrophilic surface: 93.551

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:

MMs00212106
ASINEX-ZINC00899472