MMsINC Database Search


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MMsINC code: MMs00444370

Type: Neutral
Formula: C₁₅H₁₇N₃O₃S₂

SMILES:

s1cc(S(=O)(=O)N2CCCC2)cc1C(=O)Nc1nccc(c1)C

InChI:

InChI=1/C15H17N3O3S2/c1-11-4-5-16-14(8-11)17-15(19)13-9-12(10-22-13)23(20,21)18-6-2-3-7-18/h4-5,8-10H,2-3,6-7H2,1H3,(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.3546 kcal/mol

Physical Properties
Molecular Weight: 351.451 g/mol	logS: -3.15452	SlogP: 2.48832	Reactive groups: 0

Topological Properties
Globularity: 0.0542815	Sterimol/B1: 3.09265	Sterimol/B2: 3.96139	Sterimol/B3: 4.97062
Sterimol/B4: 5.41501	Sterimol/L: 17.9181

Surface and Volume Properties
Accessible surface: 580.511	Positive charged surface: 346.605	Negative charged surface: 233.905	Volume: 306.125
Hydrophobic surface: 463.473	Hydrophilic surface: 117.038

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.