MMsINC Database Search


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MMsINC code: MMs02260962

Type: Neutral
Formula: C₂₁H₂₁N₃O₄S

SMILES:

S(=O)(=O)(Nc1c([nH]c(C)c1C(=O)C)-c1ccccc1)c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C21H21N3O4S/c1-13-19(14(2)25)21(20(22-13)16-7-5-4-6-8-16)24-29(27,28)18-11-9-17(10-12-18)23-15(3)26/h4-12,22,24H,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.0666 kcal/mol

Physical Properties
Molecular Weight: 411.482 g/mol	logS: -4.72023	SlogP: 3.95192	Reactive groups: 0

Topological Properties
Globularity: 0.237559	Sterimol/B1: 2.46191	Sterimol/B2: 3.47622	Sterimol/B3: 8.18145
Sterimol/B4: 9.02691	Sterimol/L: 15.5504

Surface and Volume Properties
Accessible surface: 643.772	Positive charged surface: 364.393	Negative charged surface: 279.379	Volume: 372.75
Hydrophobic surface: 493.497	Hydrophilic surface: 150.275

Pharmacophoric Properties
Hydrogen bond donors: 3	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.