MMsINC Database Search


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MMsINC code: MMs03477887

Type: Neutral
Formula: C₁₅H₁₅N₃O₂S₂

SMILES:

s1cccc1-c1nn(C)c(NS(=O)(=O)Cc2ccccc2)c1

InChI:

InChI=1/C15H15N3O2S2/c1-18-15(10-13(16-18)14-8-5-9-21-14)17-22(19,20)11-12-6-3-2-4-7-12/h2-10,17H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9199 kcal/mol

Physical Properties
Molecular Weight: 333.436 g/mol	logS: -3.6498	SlogP: 3.7161	Reactive groups: 0

Topological Properties
Globularity: 0.0350281	Sterimol/B1: 2.05833	Sterimol/B2: 2.76426	Sterimol/B3: 3.93432
Sterimol/B4: 9.9538	Sterimol/L: 15.2414

Surface and Volume Properties
Accessible surface: 552.481	Positive charged surface: 289.858	Negative charged surface: 262.623	Volume: 294.625
Hydrophobic surface: 459.14	Hydrophilic surface: 93.341

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.