MMsINC Database Search


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MMsINC code: MMs00166277

Type: Ionized
Formula: C₂₁H₃₀N₃O₄S+

SMILES:

S(=O)(=O)(N(CC(O)C[NH+]1CCN(CC1)C)c1ccccc1OC)c1ccccc1

InChI:

InChI=1/C21H29N3O4S/c1-22-12-14-23(15-13-22)16-18(25)17-24(20-10-6-7-11-21(20)28-2)29(26,27)19-8-4-3-5-9-19/h3-11,18,25H,12-17H2,1-2H3/p+1/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7285 kcal/mol

Physical Properties
Molecular Weight: 420.554 g/mol	logS: -2.89037	SlogP: 0.0817	Reactive groups: 0

Topological Properties
Globularity: 0.157106	Sterimol/B1: 4.14678	Sterimol/B2: 4.44305	Sterimol/B3: 5.83342
Sterimol/B4: 6.72433	Sterimol/L: 17.1655

Surface and Volume Properties
Accessible surface: 661.337	Positive charged surface: 496.432	Negative charged surface: 164.905	Volume: 405.125
Hydrophobic surface: 581.382	Hydrophilic surface: 79.955

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00166276
ASINEX-ZINC00794376