MMsINC Database Search


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MMsINC code: MMs01629736

Type: Neutral
Formula: C₂₀H₂₁N₃O₅S

SMILES:

S(=O)(=O)(N(CC)CC)c1cc(NC(=O)CN2C(=O)c3c(cccc3)C2=O)ccc1

InChI:

InChI=1/C20H21N3O5S/c1-3-22(4-2)29(27,28)15-9-7-8-14(12-15)21-18(24)13-23-19(25)16-10-5-6-11-17(16)20(23)26/h5-12H,3-4,13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5291 kcal/mol

Physical Properties
Molecular Weight: 415.47 g/mol	logS: -4.49914	SlogP: 1.9518	Reactive groups: 0

Topological Properties
Globularity: 0.0755006	Sterimol/B1: 2.4498	Sterimol/B2: 3.30607	Sterimol/B3: 4.70623
Sterimol/B4: 6.56696	Sterimol/L: 19.2233

Surface and Volume Properties
Accessible surface: 662.061	Positive charged surface: 374.939	Negative charged surface: 287.122	Volume: 369.75
Hydrophobic surface: 447.052	Hydrophilic surface: 215.009

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: no related molecules available.