MMsINC Database Search


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MMsINC code: MMs00069546

Type: Neutral
Formula: C₁₂H₁₅N₃O₂S₂

SMILES:

s1c(nnc1NS(=O)(=O)c1ccccc1)CC(C)C

InChI:

InChI=1/C12H15N3O2S2/c1-9(2)8-11-13-14-12(18-11)15-19(16,17)10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.583 kcal/mol

Physical Properties
Molecular Weight: 297.403 g/mol	logS: -4.20943	SlogP: 2.53737	Reactive groups: 0

Topological Properties
Globularity: 0.0550724	Sterimol/B1: 3.25086	Sterimol/B2: 3.65024	Sterimol/B3: 4.036
Sterimol/B4: 5.49681	Sterimol/L: 15.0276

Surface and Volume Properties
Accessible surface: 507.755	Positive charged surface: 271.561	Negative charged surface: 236.194	Volume: 259.5
Hydrophobic surface: 350.524	Hydrophilic surface: 157.231

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.