MMsINC Database Search


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MMsINC code: MMs03287462

Type: Neutral
Formula: C₂₀H₂₈N₂O₂S

SMILES:

S(=O)(=O)(Nc1ccncc1)c1c(cc(cc1C(C)C)C(C)C)C(C)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.159 kcal/mol

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

Topological Properties
Globularity: 0.33353	Sterimol/B1: 4.00581	Sterimol/B2: 4.49332	Sterimol/B3: 4.63609
Sterimol/B4: 7.64443	Sterimol/L: 14.2012

Surface and Volume Properties
Accessible surface: 582.513	Positive charged surface: 396.089	Negative charged surface: 186.424	Volume: 358
Hydrophobic surface: 402.385	Hydrophilic surface: 180.128

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.