MMsINC Database Search


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MMsINC code: MMs01237890

Type: Neutral
Formula: C₂₃H₁₆N₂O₄S

SMILES:

S(=O)(=O)(Nc1c2c3C(=CC(=O)N(c3cc1)C)c1c(cccc1)C2=O)c1ccccc1

InChI:

InChI=1/C23H16N2O4S/c1-25-19-12-11-18(24-30(28,29)14-7-3-2-4-8-14)22-21(19)17(13-20(25)26)15-9-5-6-10-16(15)23(22)27/h2-13,24H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.3 kcal/mol

Physical Properties
Molecular Weight: 416.457 g/mol	logS: -5.97584	SlogP: 3.25719	Reactive groups: 0

Topological Properties
Globularity: 0.197944	Sterimol/B1: 2.00051	Sterimol/B2: 4.31309	Sterimol/B3: 5.00929
Sterimol/B4: 10.6208	Sterimol/L: 13.3684

Surface and Volume Properties
Accessible surface: 601.685	Positive charged surface: 320.215	Negative charged surface: 281.47	Volume: 360.75
Hydrophobic surface: 464.714	Hydrophilic surface: 136.971

Pharmacophoric Properties
Hydrogen bond donors: 1	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.