MMsINC Database Search


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MMsINC code: MMs00444107

Type: Neutral
Formula: C₁₂H₁₃N₃O₃S₂

SMILES:

s1cc(S(=O)(=O)N(C)C)cc1C(=O)Nc1ncccc1

InChI:

InChI=1/C12H13N3O3S2/c1-15(2)20(17,18)9-7-10(19-8-9)12(16)14-11-5-3-4-6-13-11/h3-8H,1-2H3,(H,13,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.4155 kcal/mol

Physical Properties
Molecular Weight: 311.386 g/mol	logS: -2.12822	SlogP: 1.6457	Reactive groups: 0

Topological Properties
Globularity: 0.0424128	Sterimol/B1: 2.20409	Sterimol/B2: 4.06029	Sterimol/B3: 4.53488
Sterimol/B4: 4.90541	Sterimol/L: 16.1263

Surface and Volume Properties
Accessible surface: 520.219	Positive charged surface: 309.819	Negative charged surface: 210.4	Volume: 264.125
Hydrophobic surface: 404.375	Hydrophilic surface: 115.844

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.