MMsINC Database Search


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MMsINC code: MMs01256286

Type: Neutral
Formula: C₁₈H₁₆N₂O₃S

SMILES:

S(CC(=O)c1ccc(NC(=O)CC)cc1)c1oc2c(n1)cccc2

InChI:

InChI=1/C18H16N2O3S/c1-2-17(22)19-13-9-7-12(8-10-13)15(21)11-24-18-20-14-5-3-4-6-16(14)23-18/h3-10H,2,11H2,1H3,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7774 kcal/mol

Physical Properties
Molecular Weight: 340.403 g/mol	logS: -6.1485	SlogP: 4.1513	Reactive groups: 0

Topological Properties
Globularity: 0.00820793	Sterimol/B1: 2.27966	Sterimol/B2: 2.55878	Sterimol/B3: 3.19757
Sterimol/B4: 8.19834	Sterimol/L: 19.3411

Surface and Volume Properties
Accessible surface: 617.752	Positive charged surface: 352.582	Negative charged surface: 265.17	Volume: 313.5
Hydrophobic surface: 436.446	Hydrophilic surface: 181.306

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.