MMsINC Database Search


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MMsINC code: MMs00164572

Type: Neutral
Formula: C₂₀H₂₁N₃O₅S

SMILES:

S(=O)(=O)(NC(C)(C)C)c1ccc(NC(=O)CN2C(=O)c3c(cccc3)C2=O)cc1

InChI:

InChI=1/C20H21N3O5S/c1-20(2,3)22-29(27,28)14-10-8-13(9-11-14)21-17(24)12-23-18(25)15-6-4-5-7-16(15)19(23)26/h4-11,22H,12H2,1-3H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4055 kcal/mol

Physical Properties
Molecular Weight: 415.47 g/mol	logS: -4.75077	SlogP: 1.9981	Reactive groups: 0

Topological Properties
Globularity: 0.0546764	Sterimol/B1: 3.93102	Sterimol/B2: 4.29073	Sterimol/B3: 4.30526
Sterimol/B4: 4.55636	Sterimol/L: 19.4612

Surface and Volume Properties
Accessible surface: 654.753	Positive charged surface: 369.897	Negative charged surface: 284.856	Volume: 365.25
Hydrophobic surface: 416.447	Hydrophilic surface: 238.306

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.