MMsINC Database Search


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MMsINC code: MMs01065702

Type: Neutral
Formula: C₁₆H₂₁N₃O₂S

SMILES:

S(=O)(=O)(N1CC(CC(C1)C)C)c1ccc(-n2nccc2)cc1

InChI:

InChI=1/C16H21N3O2S/c1-13-10-14(2)12-18(11-13)22(20,21)16-6-4-15(5-7-16)19-9-3-8-17-19/h3-9,13-14H,10-12H2,1-2H3/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.5228 kcal/mol

Physical Properties
Molecular Weight: 319.429 g/mol	logS: -2.61004	SlogP: 2.5389	Reactive groups: 0

Topological Properties
Globularity: 0.169574	Sterimol/B1: 2.13463	Sterimol/B2: 3.76588	Sterimol/B3: 5.41696
Sterimol/B4: 7.01085	Sterimol/L: 14.459

Surface and Volume Properties
Accessible surface: 529.389	Positive charged surface: 331.832	Negative charged surface: 197.557	Volume: 303.375
Hydrophobic surface: 406.223	Hydrophilic surface: 123.166

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.