MMsINC Database Search


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MMsINC code: MMs02029769

Type: Neutral
Formula: C₁₃H₁₄N₄O₂S₂

SMILES:

S1C=Cn2cc(nc12)-c1ccc(NS(=O)(=O)N(C)C)cc1

InChI:

InChI=1/C13H14N4O2S2/c1-16(2)21(18,19)15-11-5-3-10(4-6-11)12-9-17-7-8-20-13(17)14-12/h3-9,15H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.0431 kcal/mol

Physical Properties
Molecular Weight: 322.413 g/mol	logS: -3.10473	SlogP: 2.3023	Reactive groups: 0

Topological Properties
Globularity: 0.0849608	Sterimol/B1: 2.2274	Sterimol/B2: 2.89994	Sterimol/B3: 4.58989
Sterimol/B4: 5.92797	Sterimol/L: 16.5578

Surface and Volume Properties
Accessible surface: 520.622	Positive charged surface: 294.729	Negative charged surface: 225.893	Volume: 276.25
Hydrophobic surface: 395.995	Hydrophilic surface: 124.627

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.