MMsINC Database Search


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MMsINC code: MMs00964009

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(NCc1ccc(cc1)C(=O)NCc1ncccc1)c1ccc(OC)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.1371 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -3.84995	SlogP: 3.0315	Reactive groups: 0

Topological Properties
Globularity: 0.0470304	Sterimol/B1: 2.97911	Sterimol/B2: 3.14384	Sterimol/B3: 5.51569
Sterimol/B4: 6.17434	Sterimol/L: 22.0068

Surface and Volume Properties
Accessible surface: 707.826	Positive charged surface: 426.46	Negative charged surface: 281.366	Volume: 377.875
Hydrophobic surface: 552.819	Hydrophilic surface: 155.007

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.