MMsINC Database Search


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MMsINC code: MMs00921643

Type: Neutral
Formula: C₂₀H₃₃N₃O₃S

SMILES:

S(=O)(=O)(N1CCC(CC1)C(=O)NCCCN(CC)c1cc(ccc1)C)CC

InChI:

InChI=1/C20H33N3O3S/c1-4-22(19-9-6-8-17(3)16-19)13-7-12-21-20(24)18-10-14-23(15-11-18)27(25,26)5-2/h6,8-9,16,18H,4-5,7,10-15H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.3264 kcal/mol

Physical Properties
Molecular Weight: 395.568 g/mol	logS: -3.00787	SlogP: 2.38932	Reactive groups: 0

Topological Properties
Globularity: 0.0385468	Sterimol/B1: 2.18565	Sterimol/B2: 2.74781	Sterimol/B3: 4.63552
Sterimol/B4: 7.82209	Sterimol/L: 21.0879

Surface and Volume Properties
Accessible surface: 720.317	Positive charged surface: 496.01	Negative charged surface: 224.307	Volume: 395.875
Hydrophobic surface: 569.287	Hydrophilic surface: 151.03

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.