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MMsINC code: MMs01664352

Type: Tautomer
Formula: C₂₀H₃₁N₃O₃S

SMILES:

S(=O)(=O)(NC)c1cc(ccc1)C(=O)NCC1(N2CCCCC2)CCCCC1

InChI:

InChI=1/C20H31N3O3S/c1-21-27(25,26)18-10-8-9-17(15-18)19(24)22-16-20(11-4-2-5-12-20)23-13-6-3-7-14-23/h8-10,15,21H,2-7,11-14,16H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8927 kcal/mol

Physical Properties
Molecular Weight: 393.552 g/mol	logS: -3.49217	SlogP: 2.5133	Reactive groups: 0

Topological Properties
Globularity: 0.128772	Sterimol/B1: 2.04121	Sterimol/B2: 5.66605	Sterimol/B3: 6.20753
Sterimol/B4: 6.61388	Sterimol/L: 15.2526

Surface and Volume Properties
Accessible surface: 644.496	Positive charged surface: 444.965	Negative charged surface: 199.531	Volume: 376.5
Hydrophobic surface: 522.346	Hydrophilic surface: 122.15

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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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Parent related molecule:

MMs01664351
ENAMINE-ZINC06507356