MMsINC Database Search


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MMsINC code: MMs03228505

Type: Neutral
Formula: C₂₀H₂₈N₂O₂S

SMILES:

S(=O)(=O)(Nc1cccnc1)c1c(cc(cc1C(C)C)C(C)C)C(C)C

InChI:

InChI=1/C20H28N2O2S/c1-13(2)16-10-18(14(3)4)20(19(11-16)15(5)6)25(23,24)22-17-8-7-9-21-12-17/h7-15,22H,1-6H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.386 kcal/mol

Physical Properties
Molecular Weight: 360.522 g/mol	logS: -5.67476	SlogP: 5.2526	Reactive groups: 0

Topological Properties
Globularity: 0.322763	Sterimol/B1: 2.78859	Sterimol/B2: 4.6211	Sterimol/B3: 7.11089
Sterimol/B4: 7.40965	Sterimol/L: 14.451

Surface and Volume Properties
Accessible surface: 582.494	Positive charged surface: 376.434	Negative charged surface: 206.06	Volume: 358.5
Hydrophobic surface: 401.886	Hydrophilic surface: 180.608

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.