MMsINC Database Search


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MMsINC code: MMs02639257

Type: Ionized
Formula: C₁₄H₁₉N₂O₂S₂+

SMILES:

s1c2c(nc1S(=O)(=O)CC[NH+]1CCCCC1)cccc2

InChI:

InChI=1/C14H18N2O2S2/c17-20(18,11-10-16-8-4-1-5-9-16)14-15-12-6-2-3-7-13(12)19-14/h2-3,6-7H,1,4-5,8-11H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.6848 kcal/mol

Physical Properties
Molecular Weight: 311.45 g/mol	logS: -3.44007	SlogP: 1.1388	Reactive groups: 0

Topological Properties
Globularity: 0.0352215	Sterimol/B1: 2.47904	Sterimol/B2: 3.02842	Sterimol/B3: 3.70323
Sterimol/B4: 6.57959	Sterimol/L: 16.8271

Surface and Volume Properties
Accessible surface: 541.157	Positive charged surface: 336.862	Negative charged surface: 204.295	Volume: 282.625
Hydrophobic surface: 435.234	Hydrophilic surface: 105.923

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:

MMs02639256
PUBCHEM-ZINC00204996