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MMsINC code: MMs00985668

Type: Neutral
Formula: C₂₀H₂₉N₃O₄S

SMILES:

S(=O)(=O)(Cc1nc(oc1C)-c1ccccc1C)CC(=O)NCCN(CC)CC

InChI:

InChI=1/C20H29N3O4S/c1-5-23(6-2)12-11-21-19(24)14-28(25,26)13-18-16(4)27-20(22-18)17-10-8-7-9-15(17)3/h7-10H,5-6,11-14H2,1-4H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1478 kcal/mol

Physical Properties
Molecular Weight: 407.535 g/mol	logS: -4.63491	SlogP: 2.59764	Reactive groups: 0

Topological Properties
Globularity: 0.0579272	Sterimol/B1: 2.45725	Sterimol/B2: 3.39656	Sterimol/B3: 5.17064
Sterimol/B4: 7.6047	Sterimol/L: 21.3822

Surface and Volume Properties
Accessible surface: 737.051	Positive charged surface: 486.532	Negative charged surface: 250.519	Volume: 395.75
Hydrophobic surface: 578.178	Hydrophilic surface: 158.873

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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

MMs00985669
CHEMDIV-ZINC05058474