MMsINC Database Search


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MMsINC code: MMs01003488

Type: Neutral
Formula: C₂₁H₂₆N₂O₃S

SMILES:

S(=O)(=O)(N(CC)c1cc(C)c(cc1)C)c1cc2CC(N(c2cc1)C(=O)C)C

InChI:

InChI=1/C21H26N2O3S/c1-6-22(19-8-7-14(2)15(3)11-19)27(25,26)20-9-10-21-18(13-20)12-16(4)23(21)17(5)24/h7-11,13,16H,6,12H2,1-5H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.3523 kcal/mol

Physical Properties
Molecular Weight: 386.516 g/mol	logS: -5.01189	SlogP: 3.81611	Reactive groups: 0

Topological Properties
Globularity: 0.0788148	Sterimol/B1: 2.17951	Sterimol/B2: 2.77509	Sterimol/B3: 6.1038
Sterimol/B4: 7.33886	Sterimol/L: 16.2052

Surface and Volume Properties
Accessible surface: 618.493	Positive charged surface: 366.03	Negative charged surface: 252.463	Volume: 373
Hydrophobic surface: 489.833	Hydrophilic surface: 128.66

Pharmacophoric Properties
Hydrogen bond donors: 0	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.