MMsINC Database Search


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MMsINC code: MMs01061275

Type: Neutral
Formula: C₁₈H₁₄N₂O₃S

SMILES:

s1c2CCc3c(onc3C(=O)Nc3cc(ccc3)C(=O)C)-c2cc1

InChI:

InChI=1/C18H14N2O3S/c1-10(21)11-3-2-4-12(9-11)19-18(22)16-14-5-6-15-13(7-8-24-15)17(14)23-20-16/h2-4,7-9H,5-6H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6483 kcal/mol

Physical Properties
Molecular Weight: 338.387 g/mol	logS: -4.88716	SlogP: 3.95654	Reactive groups: 0

Topological Properties
Globularity: 0.0267777	Sterimol/B1: 2.33905	Sterimol/B2: 2.50418	Sterimol/B3: 4.0792
Sterimol/B4: 6.6108	Sterimol/L: 17.8484

Surface and Volume Properties
Accessible surface: 565.06	Positive charged surface: 301.367	Negative charged surface: 263.693	Volume: 301.25
Hydrophobic surface: 456.17	Hydrophilic surface: 108.89

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.