MMsINC Database Search


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MMsINC code: MMs02555566

Type: Neutral
Formula: C₁₉H₁₈N₂O₃S

SMILES:

S(=O)(=O)(NCc1ncccc1)c1ccc(Oc2ccccc2C)cc1

InChI:

InChI=1/C19H18N2O3S/c1-15-6-2-3-8-19(15)24-17-9-11-18(12-10-17)25(22,23)21-14-16-7-4-5-13-20-16/h2-13,21H,14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7755 kcal/mol

Physical Properties
Molecular Weight: 354.43 g/mol	logS: -3.82872	SlogP: 3.92722	Reactive groups: 0

Topological Properties
Globularity: 0.0400885	Sterimol/B1: 1.969	Sterimol/B2: 3.39374	Sterimol/B3: 3.96378
Sterimol/B4: 7.41336	Sterimol/L: 18.9459

Surface and Volume Properties
Accessible surface: 618.637	Positive charged surface: 356.828	Negative charged surface: 261.809	Volume: 329
Hydrophobic surface: 519.839	Hydrophilic surface: 98.798

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.