MMsINC Database Search


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MMsINC code: MMs00867420

Type: Neutral
Formula: C₁₃H₁₇N₃O₂S₂

SMILES:

s1c(nnc1NS(=O)(=O)c1ccc(cc1)C)CCCC

InChI:

InChI=1/C13H17N3O2S2/c1-3-4-5-12-14-15-13(19-12)16-20(17,18)11-8-6-10(2)7-9-11/h6-9H,3-5H2,1-2H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.9052 kcal/mol

Physical Properties
Molecular Weight: 311.43 g/mol	logS: -4.68335	SlogP: 2.98989	Reactive groups: 0

Topological Properties
Globularity: 0.0463193	Sterimol/B1: 3.30019	Sterimol/B2: 4.10234	Sterimol/B3: 4.48651
Sterimol/B4: 5.82615	Sterimol/L: 16.8192

Surface and Volume Properties
Accessible surface: 544.389	Positive charged surface: 310.808	Negative charged surface: 233.581	Volume: 278.125
Hydrophobic surface: 407.243	Hydrophilic surface: 137.146

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.