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MMsINC code: MMs00211524

Type: Neutral
Formula: C₂₀H₂₅N₃O₃S

SMILES:

S(=O)(=O)(N1CCN(CC1)Cc1cc(ccc1)C)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C20H25N3O3S/c1-16-4-3-5-18(14-16)15-22-10-12-23(13-11-22)27(25,26)20-8-6-19(7-9-20)21-17(2)24/h3-9,14H,10-13,15H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.5939 kcal/mol

Physical Properties
Molecular Weight: 387.504 g/mol	logS: -3.79644	SlogP: 2.72632	Reactive groups: 0

Topological Properties
Globularity: 0.081077	Sterimol/B1: 3.56714	Sterimol/B2: 4.65203	Sterimol/B3: 4.84912
Sterimol/B4: 6.39222	Sterimol/L: 18.9743

Surface and Volume Properties
Accessible surface: 657.511	Positive charged surface: 420.301	Negative charged surface: 237.21	Volume: 371
Hydrophobic surface: 538.373	Hydrophilic surface: 119.138

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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

MMs00211525
ASINEX-ZINC00897025