MMsINC Database Search


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MMsINC code: MMs02726945

Type: Neutral
Formula: C₂₁H₂₄N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccc(N(CC)CC)cc1C)c1cc2c(cc1)cccc2

InChI:

InChI=1/C21H24N2O2S/c1-4-23(5-2)19-11-13-21(16(3)14-19)22-26(24,25)20-12-10-17-8-6-7-9-18(17)15-20/h6-15,22H,4-5H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.6815 kcal/mol

Physical Properties
Molecular Weight: 368.501 g/mol	logS: -5.6669	SlogP: 4.79522	Reactive groups: 0

Topological Properties
Globularity: 0.171816	Sterimol/B1: 2.91728	Sterimol/B2: 4.12308	Sterimol/B3: 4.39332
Sterimol/B4: 8.55354	Sterimol/L: 14.3153

Surface and Volume Properties
Accessible surface: 601.793	Positive charged surface: 345.445	Negative charged surface: 247.059	Volume: 358.125
Hydrophobic surface: 468.614	Hydrophilic surface: 133.179

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.