MMsINC Database Search


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MMsINC code: MMs00198105

Type: Neutral
Formula: C₁₉H₁₆N₂O₃S

SMILES:

S(CC(=O)Nc1c2c(oc1C(=O)C1CC1)cccc2)c1ncccc1

InChI:

InChI=1/C19H16N2O3S/c22-15(11-25-16-7-3-4-10-20-16)21-17-13-5-1-2-6-14(13)24-19(17)18(23)12-8-9-12/h1-7,10,12H,8-9,11H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5324 kcal/mol

Physical Properties
Molecular Weight: 352.414 g/mol	logS: -5.66785	SlogP: 4.1513	Reactive groups: 0

Topological Properties
Globularity: 0.0531462	Sterimol/B1: 2.50704	Sterimol/B2: 3.69741	Sterimol/B3: 4.10916
Sterimol/B4: 10.2516	Sterimol/L: 16.7075

Surface and Volume Properties
Accessible surface: 626.655	Positive charged surface: 374.722	Negative charged surface: 248.221	Volume: 326.75
Hydrophobic surface: 475.253	Hydrophilic surface: 151.402

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.