MMsINC Database Search


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MMsINC code: MMs01036140

Type: Neutral
Formula: C₂₀H₂₁N₃O₅S

SMILES:

S(=O)(=O)(CCC(=O)NCc1ccccc1)c1cc2N(C)C(=O)C(=O)N(c2cc1)C

InChI:

InChI=1/C20H21N3O5S/c1-22-16-9-8-15(12-17(16)23(2)20(26)19(22)25)29(27,28)11-10-18(24)21-13-14-6-4-3-5-7-14/h3-9,12H,10-11,13H2,1-2H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1571 kcal/mol

Physical Properties
Molecular Weight: 415.47 g/mol	logS: -3.689	SlogP: 1.3724	Reactive groups: 0

Topological Properties
Globularity: 0.0341758	Sterimol/B1: 2.19733	Sterimol/B2: 2.53126	Sterimol/B3: 5.19492
Sterimol/B4: 7.37678	Sterimol/L: 21.2331

Surface and Volume Properties
Accessible surface: 678.514	Positive charged surface: 418.355	Negative charged surface: 260.159	Volume: 369.125
Hydrophobic surface: 484.358	Hydrophilic surface: 194.156

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.