MMsINC Database Search


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MMsINC code: MMs02609326

Type: Neutral
Formula: C₂₃H₂₀N₄O₃S

SMILES:

S(=O)(=O)(NC(=O)Nc1ccccc1-c1cn(nc1)-c1ccccc1)c1ccc(cc1)C

InChI:

InChI=1/C23H20N4O3S/c1-17-11-13-20(14-12-17)31(29,30)26-23(28)25-22-10-6-5-9-21(22)18-15-24-27(16-18)19-7-3-2-4-8-19/h2-16H,1H3,(H2,25,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.192 kcal/mol

Physical Properties
Molecular Weight: 432.504 g/mol	logS: -6.52935	SlogP: 4.35812	Reactive groups: 0

Topological Properties
Globularity: 0.0696807	Sterimol/B1: 2.5019	Sterimol/B2: 5.5167	Sterimol/B3: 6.55889
Sterimol/B4: 6.6837	Sterimol/L: 20.3814

Surface and Volume Properties
Accessible surface: 697.111	Positive charged surface: 362.132	Negative charged surface: 334.979	Volume: 394.625
Hydrophobic surface: 565.135	Hydrophilic surface: 131.976

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.