MMsINC Database Search


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MMsINC code: MMs00187441

Type: Neutral
Formula: C₂₄H₂₁N₃O₄S

SMILES:

S(=O)(=O)(Nc1onc(C)c1C)c1ccc(NC(=O)c2ccc(cc2)-c2ccccc2)cc1

InChI:

InChI=1/C24H21N3O4S/c1-16-17(2)26-31-24(16)27-32(29,30)22-14-12-21(13-15-22)25-23(28)20-10-8-19(9-11-20)18-6-4-3-5-7-18/h3-15,27H,1-2H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.588 kcal/mol

Physical Properties
Molecular Weight: 447.515 g/mol	logS: -6.87456	SlogP: 5.01154	Reactive groups: 0

Topological Properties
Globularity: 0.0260895	Sterimol/B1: 2.09976	Sterimol/B2: 4.75085	Sterimol/B3: 5.6852
Sterimol/B4: 6.48588	Sterimol/L: 22.0289

Surface and Volume Properties
Accessible surface: 727.796	Positive charged surface: 360.381	Negative charged surface: 356.881	Volume: 405.5
Hydrophobic surface: 579.188	Hydrophilic surface: 148.608

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.