MMsINC Database Search


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MMsINC code: MMs00235851

Type: Neutral
Formula: C₂₀H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N1CCC(CC1)c1[nH]c2c(n1)cccc2)c1cc(ccc1)C(OC)=O

InChI:

InChI=1/C20H21N3O4S/c1-27-20(24)15-5-4-6-16(13-15)28(25,26)23-11-9-14(10-12-23)19-21-17-7-2-3-8-18(17)22-19/h2-8,13-14H,9-12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.6227 kcal/mol

Physical Properties
Molecular Weight: 399.471 g/mol	logS: -4.188	SlogP: 2.9178	Reactive groups: 0

Topological Properties
Globularity: 0.0366642	Sterimol/B1: 2.35412	Sterimol/B2: 3.06744	Sterimol/B3: 4.41023
Sterimol/B4: 7.09349	Sterimol/L: 20.8822

Surface and Volume Properties
Accessible surface: 657.771	Positive charged surface: 415.995	Negative charged surface: 241.776	Volume: 359.25
Hydrophobic surface: 524.595	Hydrophilic surface: 133.176

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.