MMsINC Database Search


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MMsINC code: MMs00233067

Type: Neutral
Formula: C₁₉H₁₈N₂O₄S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(NC(=O)c2ccccc2C)cc1

InChI:

InChI=1/C19H18N2O4S/c1-14-5-2-3-7-18(14)19(22)21-15-8-10-17(11-9-15)26(23,24)20-13-16-6-4-12-25-16/h2-12,20H,13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.2709 kcal/mol

Physical Properties
Molecular Weight: 370.429 g/mol	logS: -5.18624	SlogP: 3.58522	Reactive groups: 0

Topological Properties
Globularity: 0.0504234	Sterimol/B1: 2.73096	Sterimol/B2: 3.47871	Sterimol/B3: 4.98014
Sterimol/B4: 6.58918	Sterimol/L: 19.8109

Surface and Volume Properties
Accessible surface: 623.885	Positive charged surface: 320.671	Negative charged surface: 303.214	Volume: 332.875
Hydrophobic surface: 496.509	Hydrophilic surface: 127.376

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.