MMsINC Database Search


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MMsINC code: MMs02762480

Type: Neutral
Formula: C₂₀H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(C(C(=O)Nc1c(cc(cc1C)C)C)C)c1ccc(cc1)C)C

InChI:

InChI=1/C20H26N2O3S/c1-13-7-9-18(10-8-13)22(26(6,24)25)17(5)20(23)21-19-15(3)11-14(2)12-16(19)4/h7-12,17H,1-6H3,(H,21,23)/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.936 kcal/mol

Physical Properties
Molecular Weight: 374.505 g/mol	logS: -4.89086	SlogP: 3.71348	Reactive groups: 0

Topological Properties
Globularity: 0.263847	Sterimol/B1: 2.2779	Sterimol/B2: 2.84219	Sterimol/B3: 6.38761
Sterimol/B4: 9.36416	Sterimol/L: 15.123

Surface and Volume Properties
Accessible surface: 616.951	Positive charged surface: 356.264	Negative charged surface: 260.688	Volume: 364.125
Hydrophobic surface: 525.352	Hydrophilic surface: 91.599

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.