MMsINC Database Search


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MMsINC code: MMs01964148

Type: Neutral
Formula: C₁₇H₁₆N₂O₃S

SMILES:

s1c2c(NC(=O)N(C2=O)c2ccccc2)c2c1CC(OC2)(C)C

InChI:

InChI=1/C17H16N2O3S/c1-17(2)8-12-11(9-22-17)13-14(23-12)15(20)19(16(21)18-13)10-6-4-3-5-7-10/h3-7H,8-9H2,1-2H3,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.971 kcal/mol

Physical Properties
Molecular Weight: 328.392 g/mol	logS: -4.56985	SlogP: 4.05807	Reactive groups: 0

Topological Properties
Globularity: 0.0614667	Sterimol/B1: 3.15948	Sterimol/B2: 4.07703	Sterimol/B3: 4.13602
Sterimol/B4: 4.21056	Sterimol/L: 17.0748

Surface and Volume Properties
Accessible surface: 536.681	Positive charged surface: 306.446	Negative charged surface: 230.235	Volume: 294.5
Hydrophobic surface: 389.226	Hydrophilic surface: 147.455

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.