MMsINC Database Search


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MMsINC code: MMs01685437

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(Cc1ccccc1)CC(=O)Nc1ccc(OC)nc1)c1ccccc1

InChI:

InChI=1/C21H21N3O4S/c1-28-21-13-12-18(14-22-21)23-20(25)16-24(15-17-8-4-2-5-9-17)29(26,27)19-10-6-3-7-11-19/h2-14H,15-16H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4344 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -4.16627	SlogP: 3.1862	Reactive groups: 0

Topological Properties
Globularity: 0.0717063	Sterimol/B1: 3.79368	Sterimol/B2: 4.33507	Sterimol/B3: 4.61396
Sterimol/B4: 8.01968	Sterimol/L: 18.5934

Surface and Volume Properties
Accessible surface: 664.354	Positive charged surface: 423.325	Negative charged surface: 241.028	Volume: 378
Hydrophobic surface: 558.358	Hydrophilic surface: 105.996

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.