MMsINC Database Search


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MMsINC code: MMs00852636

Type: Neutral
Formula: C₁₇H₂₁N₃O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)c1cccc(C)c1C)c1cccnc1

InChI:

InChI=1/C17H21N3O2S/c1-14-5-3-7-17(15(14)2)19-9-11-20(12-10-19)23(21,22)16-6-4-8-18-13-16/h3-8,13H,9-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.629 kcal/mol

Physical Properties
Molecular Weight: 331.44 g/mol	logS: -2.54528	SlogP: 2.20934	Reactive groups: 0

Topological Properties
Globularity: 0.104793	Sterimol/B1: 3.49117	Sterimol/B2: 3.78649	Sterimol/B3: 4.6168
Sterimol/B4: 4.72009	Sterimol/L: 14.6682

Surface and Volume Properties
Accessible surface: 549.665	Positive charged surface: 354.908	Negative charged surface: 194.757	Volume: 312.25
Hydrophobic surface: 465.005	Hydrophilic surface: 84.66

Pharmacophoric Properties
Hydrogen bond donors: 0	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.