MMsINC Database Search


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MMsINC code: MMs03705330

Type: Neutral
Formula: C₁₇H₁₈N₂O₃S

SMILES:

S(=O)(=O)(CC)c1cc2nc(oc2cc1)Nc1ccc(cc1)CC

InChI:

InChI=1/C17H18N2O3S/c1-3-12-5-7-13(8-6-12)18-17-19-15-11-14(23(20,21)4-2)9-10-16(15)22-17/h5-11H,3-4H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.327 kcal/mol

Physical Properties
Molecular Weight: 330.408 g/mol	logS: -5.69399	SlogP: 3.92737	Reactive groups: 0

Topological Properties
Globularity: 0.0253195	Sterimol/B1: 3.11895	Sterimol/B2: 3.12444	Sterimol/B3: 3.60031
Sterimol/B4: 5.18332	Sterimol/L: 19.5291

Surface and Volume Properties
Accessible surface: 586.479	Positive charged surface: 345.913	Negative charged surface: 240.566	Volume: 305.125
Hydrophobic surface: 417.211	Hydrophilic surface: 169.268

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.