MMsINC Database Search


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MMsINC code: MMs00113021

Type: Neutral
Formula: C₁₃H₁₇N₃O₂S₂

SMILES:

s1c(nnc1NS(=O)(=O)Cc1ccccc1)CC(C)C

InChI:

InChI=1/C13H17N3O2S2/c1-10(2)8-12-14-15-13(19-12)16-20(17,18)9-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.1931 kcal/mol

Physical Properties
Molecular Weight: 311.43 g/mol	logS: -4.15347	SlogP: 2.94487	Reactive groups: 0

Topological Properties
Globularity: 0.0382206	Sterimol/B1: 2.84722	Sterimol/B2: 4.04591	Sterimol/B3: 4.27872
Sterimol/B4: 4.79847	Sterimol/L: 17.1478

Surface and Volume Properties
Accessible surface: 541.34	Positive charged surface: 304.525	Negative charged surface: 236.815	Volume: 279.75
Hydrophobic surface: 393.937	Hydrophilic surface: 147.403

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules: no related molecules available.