MMsINC Database Search


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MMsINC code: MMs00968622

Type: Neutral
Formula: C₁₉H₁₈N₂O₅S

SMILES:

S(=O)(=O)(Cc1oc(cc1)C(=O)NCc1cccnc1)c1ccc(OC)cc1

InChI:

InChI=1/C19H18N2O5S/c1-25-15-4-7-17(8-5-15)27(23,24)13-16-6-9-18(26-16)19(22)21-12-14-3-2-10-20-11-14/h2-11H,12-13H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1915 kcal/mol

Physical Properties
Molecular Weight: 386.428 g/mol	logS: -3.90423	SlogP: 3.1199	Reactive groups: 0

Topological Properties
Globularity: 0.0326663	Sterimol/B1: 3.19789	Sterimol/B2: 3.46049	Sterimol/B3: 4.00109
Sterimol/B4: 8.83803	Sterimol/L: 17.8748

Surface and Volume Properties
Accessible surface: 667.528	Positive charged surface: 420.297	Negative charged surface: 247.231	Volume: 346
Hydrophobic surface: 528.009	Hydrophilic surface: 139.519

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.