MMsINC Database Search


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MMsINC code: MMs01190191

Type: Neutral
Formula: C₂₀H₂₇N₃O₃S

SMILES:

S(=O)(=O)(Nc1cc(C(=O)NCC(C)C)c(N(C)C)cc1)c1ccc(cc1)C

InChI:

InChI=1/C20H27N3O3S/c1-14(2)13-21-20(24)18-12-16(8-11-19(18)23(4)5)22-27(25,26)17-9-6-15(3)7-10-17/h6-12,14,22H,13H2,1-5H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.928 kcal/mol

Physical Properties
Molecular Weight: 389.52 g/mol	logS: -4.32493	SlogP: 3.24762	Reactive groups: 0

Topological Properties
Globularity: 0.243293	Sterimol/B1: 2.30868	Sterimol/B2: 2.62585	Sterimol/B3: 8.07038
Sterimol/B4: 9.49904	Sterimol/L: 14.7913

Surface and Volume Properties
Accessible surface: 674.348	Positive charged surface: 456.674	Negative charged surface: 217.674	Volume: 375.875
Hydrophobic surface: 527.305	Hydrophilic surface: 147.043

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.