MMsINC Database Search


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MMsINC code: MMs00208051

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(N(CC(=O)NCc1ccncc1)c1cc(OC)ccc1)c1ccccc1

InChI:

InChI=1/C21H21N3O4S/c1-28-19-7-5-6-18(14-19)24(29(26,27)20-8-3-2-4-9-20)16-21(25)23-15-17-10-12-22-13-11-17/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)=107.511 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -3.85501	SlogP: 2.8683	Reactive groups: 0

Topological Properties
Globularity: 0.0646396	Sterimol/B1: 2.2261	Sterimol/B2: 2.75952	Sterimol/B3: 4.73434
Sterimol/B4: 12.3808	Sterimol/L: 16.6311

Surface and Volume Properties
Accessible surface: 678.759	Positive charged surface: 428.924	Negative charged surface: 249.835	Volume: 372.125
Hydrophobic surface: 557.452	Hydrophilic surface: 121.307

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.