MMsINC Database Search


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MMsINC code: MMs01977933

Type: Ionized
Formula: C₁₃H₂₄N₃O₂S₂+

SMILES:

s1cccc1C([NH+]1CCN(CC1)C)C(NS(=O)(=O)C)C

InChI:

InChI=1/C13H23N3O2S2/c1-11(14-20(3,17)18)13(12-5-4-10-19-12)16-8-6-15(2)7-9-16/h4-5,10-11,13-14H,6-9H2,1-3H3/p+1/t11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.3366 kcal/mol

Physical Properties
Molecular Weight: 318.486 g/mol	logS: -1.22101	SlogP: -0.3473	Reactive groups: 0

Topological Properties
Globularity: 0.236273	Sterimol/B1: 2.49085	Sterimol/B2: 4.91418	Sterimol/B3: 6.24893
Sterimol/B4: 6.74264	Sterimol/L: 12.1835

Surface and Volume Properties
Accessible surface: 521.59	Positive charged surface: 367.137	Negative charged surface: 154.453	Volume: 300.375
Hydrophobic surface: 436.816	Hydrophilic surface: 84.774

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs01977932
IFLAB-ZINC00251820