MMsINC Database Search


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MMsINC code: MMs00075508

Type: Neutral
Formula: C₁₆H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1cc(ccc1)C(=O)Nc1cccnc1

InChI:

InChI=1/C16H17N3O3S/c20-16(18-14-6-4-8-17-12-14)13-5-3-7-15(11-13)23(21,22)19-9-1-2-10-19/h3-8,11-12H,1-2,9-10H2,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7084 kcal/mol

Physical Properties
Molecular Weight: 331.396 g/mol	logS: -2.56267	SlogP: 2.1184	Reactive groups: 0

Topological Properties
Globularity: 0.0804394	Sterimol/B1: 2.43644	Sterimol/B2: 3.39337	Sterimol/B3: 4.85201
Sterimol/B4: 7.51793	Sterimol/L: 16.6637

Surface and Volume Properties
Accessible surface: 553.858	Positive charged surface: 358.393	Negative charged surface: 195.465	Volume: 297.625
Hydrophobic surface: 444.122	Hydrophilic surface: 109.736

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.