MMsINC Database Search


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MMsINC code: MMs01293975

Type: Neutral
Formula: C₂₀H₁₆N₂O₄S

SMILES:

S(=O)(=O)(Nc1cc2NC(=O)c3cc(O)ccc3-c2cc1)c1ccc(cc1)C

InChI:

InChI=1/C20H16N2O4S/c1-12-2-6-15(7-3-12)27(25,26)22-13-4-8-17-16-9-5-14(23)11-18(16)20(24)21-19(17)10-13/h2-11,22-23H,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.0984 kcal/mol

Physical Properties
Molecular Weight: 380.424 g/mol	logS: -5.90956	SlogP: 3.73412	Reactive groups: 0

Topological Properties
Globularity: 0.147278	Sterimol/B1: 2.11774	Sterimol/B2: 3.90665	Sterimol/B3: 5.06447
Sterimol/B4: 8.3675	Sterimol/L: 15.956

Surface and Volume Properties
Accessible surface: 599.646	Positive charged surface: 314.573	Negative charged surface: 274.758	Volume: 331.25
Hydrophobic surface: 399.538	Hydrophilic surface: 200.108

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.