MMsINC Database Search


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MMsINC code: MMs02212715

Type: Neutral
Formula: C₁₂H₁₆N₄O₂S₂

SMILES:

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

InChI:

InChI=1/C12H16N4O2S2/c1-12(2,3)10-14-15-11(19-10)16-20(17,18)9-6-4-8(13)5-7-9/h4-7H,13H2,1-3H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.2761 kcal/mol

Physical Properties
Molecular Weight: 312.418 g/mol	logS: -3.30341	SlogP: 2.2186	Reactive groups: 0

Topological Properties
Globularity: 0.0937127	Sterimol/B1: 2.61016	Sterimol/B2: 4.48899	Sterimol/B3: 4.87663
Sterimol/B4: 5.61959	Sterimol/L: 13.5756

Surface and Volume Properties
Accessible surface: 520.464	Positive charged surface: 288.986	Negative charged surface: 231.479	Volume: 271.625
Hydrophobic surface: 293.825	Hydrophilic surface: 226.639

Pharmacophoric Properties
Hydrogen bond donors: 2	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.