MMsINC Database Search


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MMsINC code: MMs00135160

Type: Neutral
Formula: C₁₉H₁₄N₂O₂S

SMILES:

s1cccc1C(=O)Nc1ccc(cc1)-c1oc2c(n1)cc(cc2)C

InChI:

InChI=1/C19H14N2O2S/c1-12-4-9-16-15(11-12)21-19(23-16)13-5-7-14(8-6-13)20-18(22)17-3-2-10-24-17/h2-11H,1H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7341 kcal/mol

Physical Properties
Molecular Weight: 334.399 g/mol	logS: -6.95113	SlogP: 5.11702	Reactive groups: 0

Topological Properties
Globularity: 0.00636986	Sterimol/B1: 2.4194	Sterimol/B2: 3.05434	Sterimol/B3: 3.46493
Sterimol/B4: 5.00594	Sterimol/L: 20.6775

Surface and Volume Properties
Accessible surface: 591.695	Positive charged surface: 300.588	Negative charged surface: 291.108	Volume: 307.375
Hydrophobic surface: 511.304	Hydrophilic surface: 80.391

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.