MMsINC Database Search


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MMsINC code: MMs01698411

Type: Neutral
Formula: C₁₆H₁₇N₃O₃S

SMILES:

S(=O)(=O)(N1CCn2c(ccc2)C1C)c1cc2CC(=O)Nc2cc1

InChI:

InChI=1/C16H17N3O3S/c1-11-15-3-2-6-18(15)7-8-19(11)23(21,22)13-4-5-14-12(9-13)10-16(20)17-14/h2-6,9,11H,7-8,10H2,1H3,(H,17,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6516 kcal/mol

Physical Properties
Molecular Weight: 331.396 g/mol	logS: -2.4185	SlogP: 2.11007	Reactive groups: 0

Topological Properties
Globularity: 0.256768	Sterimol/B1: 2.37346	Sterimol/B2: 4.72827	Sterimol/B3: 6.0276
Sterimol/B4: 6.0978	Sterimol/L: 13.2965

Surface and Volume Properties
Accessible surface: 525.779	Positive charged surface: 316.938	Negative charged surface: 208.841	Volume: 295
Hydrophobic surface: 348.943	Hydrophilic surface: 176.836

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.