MMsINC Database Search


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MMsINC code: MMs00075837

Type: Neutral
Formula: C₁₇H₂₃N₃O₂S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1n(ccc1)C)c1ccc(cc1)C

InChI:

InChI=1/C17H23N3O2S/c1-15-5-7-17(8-6-15)23(21,22)20-12-10-19(11-13-20)14-16-4-3-9-18(16)2/h3-9H,10-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.0035 kcal/mol

Physical Properties
Molecular Weight: 333.456 g/mol	logS: -2.07714	SlogP: 2.46562	Reactive groups: 0

Topological Properties
Globularity: 0.103982	Sterimol/B1: 2.88773	Sterimol/B2: 3.35676	Sterimol/B3: 5.59119
Sterimol/B4: 5.71938	Sterimol/L: 16.4638

Surface and Volume Properties
Accessible surface: 577.268	Positive charged surface: 372.919	Negative charged surface: 204.349	Volume: 323
Hydrophobic surface: 492.671	Hydrophilic surface: 84.597

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

MMs00075838
ASINEX-ZINC00105488