MMsINC Database Search


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MMsINC code: MMs00233066

Type: Neutral
Formula: C₁₉H₁₈N₂O₄S

SMILES:

S(=O)(=O)(NCc1occc1)c1ccc(NC(=O)c2ccc(cc2)C)cc1

InChI:

InChI=1/C19H18N2O4S/c1-14-4-6-15(7-5-14)19(22)21-16-8-10-18(11-9-16)26(23,24)20-13-17-3-2-12-25-17/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)=54.8536 kcal/mol

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

Topological Properties
Globularity: 0.0406318	Sterimol/B1: 3.14493	Sterimol/B2: 3.33682	Sterimol/B3: 3.96411
Sterimol/B4: 6.36018	Sterimol/L: 20.9285

Surface and Volume Properties
Accessible surface: 635.369	Positive charged surface: 317.756	Negative charged surface: 317.613	Volume: 335.5
Hydrophobic surface: 499.373	Hydrophilic surface: 135.996

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.