MMsINC Database Search


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MMsINC code: MMs01031996

Type: Neutral
Formula: C₂₀H₁₆N₂O₃S

SMILES:

s1c2-c3c(OCc2cc1C(=O)Nc1ccccc1C(=O)N)cccc3C

InChI:

InChI=1/C20H16N2O3S/c1-11-5-4-8-15-17(11)18-12(10-25-15)9-16(26-18)20(24)22-14-7-3-2-6-13(14)19(21)23/h2-9H,10H2,1H3,(H2,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.766 kcal/mol

Physical Properties
Molecular Weight: 364.425 g/mol	logS: -6.45554	SlogP: 4.23352	Reactive groups: 0

Topological Properties
Globularity: 0.0259697	Sterimol/B1: 2.25716	Sterimol/B2: 2.81229	Sterimol/B3: 3.92443
Sterimol/B4: 7.2761	Sterimol/L: 17.8265

Surface and Volume Properties
Accessible surface: 584.315	Positive charged surface: 337.802	Negative charged surface: 246.513	Volume: 328.125
Hydrophobic surface: 436.054	Hydrophilic surface: 148.261

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.