MMsINC Database Search


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MMsINC code: MMs00961133

Type: Neutral
Formula: C₂₂H₁₄N₂O₃S

SMILES:

s1c-2c(cc1C(=O)Nc1cc3c(nc1)cccc3)C(Oc1c-2cc(cc1)C)=O

InChI:

InChI=1/C22H14N2O3S/c1-12-6-7-18-15(8-12)20-16(22(26)27-18)10-19(28-20)21(25)24-14-9-13-4-2-3-5-17(13)23-11-14/h2-11H,1H3,(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.93 kcal/mol

Physical Properties
Molecular Weight: 386.431 g/mol	logS: -7.49948	SlogP: 5.05662	Reactive groups: 0

Topological Properties
Globularity: 0.0117157	Sterimol/B1: 2.06656	Sterimol/B2: 2.28233	Sterimol/B3: 3.44243
Sterimol/B4: 8.36215	Sterimol/L: 20.0964

Surface and Volume Properties
Accessible surface: 618.381	Positive charged surface: 320.577	Negative charged surface: 293.211	Volume: 344.5
Hydrophobic surface: 494.764	Hydrophilic surface: 123.617

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0

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Ions/Tautomers related molecules: no related molecules available.