MMsINC Database Search


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MMsINC code: MMs03085519

Type: Neutral
Formula: C₂₀H₂₅N₃O₂S

SMILES:

S(=O)(=O)(N1CCC2(CCCN(C2)c2ccncc2)CC1)c1ccccc1

InChI:

InChI=1/C20H25N3O2S/c24-26(25,19-5-2-1-3-6-19)23-15-10-20(11-16-23)9-4-14-22(17-20)18-7-12-21-13-8-18/h1-3,5-8,12-13H,4,9-11,14-17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.354 kcal/mol

Physical Properties
Molecular Weight: 371.505 g/mol	logS: -2.8177	SlogP: 3.1529	Reactive groups: 0

Topological Properties
Globularity: 0.145965	Sterimol/B1: 3.76709	Sterimol/B2: 3.85469	Sterimol/B3: 4.15016
Sterimol/B4: 7.0579	Sterimol/L: 13.7518

Surface and Volume Properties
Accessible surface: 591.131	Positive charged surface: 393.118	Negative charged surface: 198.013	Volume: 349.625
Hydrophobic surface: 516.274	Hydrophilic surface: 74.857

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.