MMsINC Database Search


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MMsINC code: MMs00173361

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(NCc1ccccc1)c1ccc(OCC(=O)NCc2ccncc2)cc1

InChI:

InChI=1/C21H21N3O4S/c25-21(23-14-18-10-12-22-13-11-18)16-28-19-6-8-20(9-7-19)29(26,27)24-15-17-4-2-1-3-5-17/h1-13,24H,14-16H2,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.5341 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -3.72347	SlogP: 2.7881	Reactive groups: 0

Topological Properties
Globularity: 0.0467666	Sterimol/B1: 2.69194	Sterimol/B2: 3.3545	Sterimol/B3: 4.81356
Sterimol/B4: 8.07905	Sterimol/L: 20.9153

Surface and Volume Properties
Accessible surface: 721.043	Positive charged surface: 431.156	Negative charged surface: 289.887	Volume: 380.625
Hydrophobic surface: 557.432	Hydrophilic surface: 163.611

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.