MMsINC Database Search


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MMsINC code: MMs02122717

Type: Neutral
Formula: C₁₃H₁₆N₄O₃S₂

SMILES:

s1c(nnc1NC(=O)NS(=O)(=O)c1ccccc1)C(C)(C)C

InChI:

InChI=1/C13H16N4O3S2/c1-13(2,3)10-15-16-12(21-10)14-11(18)17-22(19,20)9-7-5-4-6-8-9/h4-8H,1-3H3,(H2,14,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-2.00351 kcal/mol

Physical Properties
Molecular Weight: 340.428 g/mol	logS: -4.01095	SlogP: 2.346	Reactive groups: 0

Topological Properties
Globularity: 0.0656544	Sterimol/B1: 2.69042	Sterimol/B2: 4.65497	Sterimol/B3: 4.68841
Sterimol/B4: 4.86642	Sterimol/L: 15.5359

Surface and Volume Properties
Accessible surface: 557.746	Positive charged surface: 293.098	Negative charged surface: 264.647	Volume: 289.125
Hydrophobic surface: 339.023	Hydrophilic surface: 218.723

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.