MMsINC Database Search


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MMsINC code: MMs00187439

Type: Neutral
Formula: C₂₁H₂₃N₃O₄S

SMILES:

S(=O)(=O)(Nc1onc(C)c1C)c1ccc(NC(=O)c2c(cc(cc2C)C)C)cc1

InChI:

InChI=1/C21H23N3O4S/c1-12-10-13(2)19(14(3)11-12)20(25)22-17-6-8-18(9-7-17)29(26,27)24-21-15(4)16(5)23-28-21/h6-11,24H,1-5H3,(H,22,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.898 kcal/mol

Physical Properties
Molecular Weight: 413.498 g/mol	logS: -5.86994	SlogP: 4.2698	Reactive groups: 0

Topological Properties
Globularity: 0.0790949	Sterimol/B1: 3.54975	Sterimol/B2: 3.75996	Sterimol/B3: 4.88247
Sterimol/B4: 6.57047	Sterimol/L: 19.1959

Surface and Volume Properties
Accessible surface: 688.048	Positive charged surface: 379.716	Negative charged surface: 308.333	Volume: 379.625
Hydrophobic surface: 546.904	Hydrophilic surface: 141.144

Pharmacophoric Properties
Hydrogen bond donors: 2	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.