MMsINC Database Search


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MMsINC code: MMs01977932

Type: Neutral
Formula: C₁₃H₂₃N₃O₂S₂

SMILES:

s1cccc1C(N1CCN(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/t11-,13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.0212 kcal/mol

Physical Properties
Molecular Weight: 317.478 g/mol	logS: -1.2454	SlogP: 1.0698	Reactive groups: 0

Topological Properties
Globularity: 0.169085	Sterimol/B1: 2.50694	Sterimol/B2: 5.30678	Sterimol/B3: 5.66332
Sterimol/B4: 6.35878	Sterimol/L: 12.7908

Surface and Volume Properties
Accessible surface: 511.593	Positive charged surface: 341.41	Negative charged surface: 170.183	Volume: 293.625
Hydrophobic surface: 428.449	Hydrophilic surface: 83.144

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs01977933
IFLAB-ZINC00251820