MMsINC Database Search


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MMsINC code: MMs02930509

Type: Neutral
Formula: C₁₉H₁₈N₂O₄S

SMILES:

s1c(C)c(-c2ccccc2)c(C(OCC)=O)c1NC(=O)c1noc(c1)C

InChI:

InChI=1/C19H18N2O4S/c1-4-24-19(23)16-15(13-8-6-5-7-9-13)12(3)26-18(16)20-17(22)14-10-11(2)25-21-14/h5-10H,4H2,1-3H3,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5865 kcal/mol

Physical Properties
Molecular Weight: 370.429 g/mol	logS: -5.88125	SlogP: 4.44894	Reactive groups: 0

Topological Properties
Globularity: 0.0552549	Sterimol/B1: 2.23645	Sterimol/B2: 2.52114	Sterimol/B3: 5.1353
Sterimol/B4: 10.3344	Sterimol/L: 18.2032

Surface and Volume Properties
Accessible surface: 642.291	Positive charged surface: 354.82	Negative charged surface: 287.471	Volume: 337.875
Hydrophobic surface: 524.574	Hydrophilic surface: 117.717

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.